4-(dipropylsulfamoyl)benzoic acid
PubChem CID: 24848032
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(dipropylsulfamoyl)benzoic acid, N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide |
| Prediction Hob | 0.0 |
| Molecular Formula | C35H44N2O10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFUGJIWKCBYGJL-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.013 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.58 |
| Compound Name | 4-(dipropylsulfamoyl)benzoic acid, N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.272 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 684.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0277262666666696 |
| Inchi | InChI=1S/C22H25NO6.C13H19NO4S/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16, 1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24), 5-8H,3-4,9-10H2,1-2H3,(H,15,16) |
| Smiles | CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colchicum Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Iphigenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients