N-[3-(cyclohexylsulfanyl)-5-nitrophenyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide
Chemical Structure Depiction of
N-[3-(cyclohexylsulfanyl)-5-nitrophenyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide
N-[3-(cyclohexylsulfanyl)-5-nitrophenyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide
Compound characteristics
| Compound ID: | G115-0149 |
| Compound Name: | N-[3-(cyclohexylsulfanyl)-5-nitrophenyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide |
| Molecular Weight: | 493.62 |
| Molecular Formula: | C21 H23 N3 O5 S3 |
| Smiles: | C1CCC(CC1)Sc1cc(cc(c1)[N+]([O-])=O)NS(c1ccc2c(c1)NC(CCS2)=O)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.8943 |
| logD: | 3.3141 |
| logSw: | -4.6927 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 99.342 |
| InChI Key: | RRPSTYWRNXURBZ-UHFFFAOYSA-N |