1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
PubChem CID: 2129
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| Compound Synonyms | 133229-23-9, Msaph-2ClPhEA-2-propanol, 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol, RV6721I4H5, UNII-RV6721I4H5, N-(4-(3-((2-(3,4-Dichlorophenyl)ethyl)methylamino)-2-hydroxypropoxy)phenyl)methanesulfonamide, Methanesulfonamide, N-(4-(3-((2-(3,4-dichlorophenyl)ethyl)methylamino)-2-hydroxypropoxy)phenyl)-, N-(4-(3-((3,4-dichlorophenethyl)(methyl)amino)-2-hydroxypropoxy)phenyl)methanesulfonamide, Bio2_000288, N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide, CBiol_001738, BSPBio_001568, KBioGR_000288, KBioSS_000288, CHEMBL43527, SCHEMBL9655059, CHEBI:91532, KBio2_000288, KBio2_002856, KBio2_005424, KBio3_000575, KBio3_000576, DTXSID10928009, Bio1_000024, Bio1_000513, Bio1_001002, Bio2_000768, HMS1791O10, HMS1989O10, AC-115, IDI1_034038, NCGC00024837-02, NCGC00024837-03, NCGC00024837-04, BRD-A11813248-001-02-8, BRD-A11813248-003-01-6, BRD-A11813248-003-02-4, Q27163366, N-[4-(3-{[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-amino}-2-hydroxy-propoxy)-phenyl]-methanesulfonamide, N-[4-(3-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCC1CCCCC1)CCCC1CCCCC1 |
| Deep Smiles | OCCNCCcccccc6)Cl))Cl)))))))C)))COcccccc6))NS=O)=O)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CCNCCCOC2CCCCC2)CC1 |
| Classyfire Subclass | Sulfanilides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Subclass | Sulfanilides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H24Cl2N2O4S |
| Scaffold Graph Node Bond Level | c1ccc(CCNCCCOc2ccccc2)cc1 |
| Inchi Key | BQBSHJUQVIWEFM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 1-(4-Methanesulphonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol, MSAPh-2clphea-2-propanol, compound ii |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, cCl, cNS(C)(=O)=O, cOC |
| Compound Name | 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol |
| Kingdom | Organic compounds |
| Exact Mass | 446.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.083 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 447.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3 |
| Smiles | CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sulfanilides |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference:ISBN:9788185042053