4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzenesulfonamide
PubChem CID: 389572
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| Compound Synonyms | NSC685879, CHEMBL1975407, 4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzenesulfonamide, 4-Methoxy-3,3',5-trihydroxybibenzyl, NSC-685879, NCI60_030910, 4-Amino-N-(3-(1-azepanyl)-2-quinoxalinyl)benzenesulfonamide |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | QXSSXKUBUFTBPN-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-Amino-N-(3-(1-azepanyl)-2-quinoxalinyl)benzenesulfonamide |
| Heavy Atom Count | 28.0 |
| Compound Name | 4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzenesulfonamide |
| Description | 4-methoxy-3,3',5-trihydroxybibenzyl is a member of the class of compounds known as aminobenzenesulfonamides. Aminobenzenesulfonamides are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. 4-methoxy-3,3',5-trihydroxybibenzyl is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-methoxy-3,3',5-trihydroxybibenzyl can be found in black crowberry, which makes 4-methoxy-3,3',5-trihydroxybibenzyl a potential biomarker for the consumption of this food product. |
| Exact Mass | 397.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 397.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzenesulfonamide |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H23N5O2S/c21-15-9-11-16(12-10-15)28(26,27)24-19-20(25-13-5-1-2-6-14-25)23-18-8-4-3-7-17(18)22-19/h3-4,7-12H,1-2,5-6,13-14,21H2,(H,22,24) |
| Smiles | C1CCCN(CC1)C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C4=CC=C(C=C4)N |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H23N5O2S |
- 1. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all