N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C16H13N3O3S2 — CID 46335625

IUPACN-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C16H13N3O3S2/c17-10-11-1-3-12(4-2-11)19-24(21,22)13-5-6-15-14(9-13)18-16(20)7-8-23-15/h1-6,9,19H,7-8H2,(H,18,20)
InChIKeyXGKNKZNEFLYDDS-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.79
Rot. Bonds3

About N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 46335625) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID46335625
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC NameN-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C16H13N3O3S2/c17-10-11-1-3-12(4-2-11)19-24(21,22)13-5-6-15-14(9-13)18-16(20)7-8-23-15/h1-6,9,19H,7-8H2,(H,18,20)
InChIKeyXGKNKZNEFLYDDS-UHFFFAOYSA-N
XLogP2.79
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 46335625) is N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is XGKNKZNEFLYDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c17-10-11-1-3-12(4-2-11)19-24(21,22)13-5-6-15-14(9-13)18-16(20)7-8-23-15/h1-6,9,19H,7-8H2,(H,18,20).
What are the key properties of N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 359.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 46335625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).