5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C18H19ClN2O3S2 — CID 53083587

IUPAC5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3ccc(C)cc3Cl)cc21
InChIInChI=1S/C18H19ClN2O3S2/c1-12-4-6-16(15(19)10-12)20-26(23,24)14-5-7-18-17(11-14)21(13(2)22)8-3-9-25-18/h4-7,10-11,20H,3,8-9H2,1-2H3
InChIKeyTTZLZIGFNYSXKH-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.30
Rot. Bonds3

About 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 53083587) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID53083587
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Name5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3ccc(C)cc3Cl)cc21
InChIInChI=1S/C18H19ClN2O3S2/c1-12-4-6-16(15(19)10-12)20-26(23,24)14-5-7-18-17(11-14)21(13(2)22)8-3-9-25-18/h4-7,10-11,20H,3,8-9H2,1-2H3
InChIKeyTTZLZIGFNYSXKH-UHFFFAOYSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-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

Related Compounds

5-acetyl-N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083631
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
4-acetyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283528
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083633
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
1-acetyl-N-(4-bromo-2-chlorophenyl)-2,3-dihydroindole-5-sulfonamide
CID 26488025

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 53083587) is 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3ccc(C)cc3Cl)cc21.
What is the InChIKey of 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is TTZLZIGFNYSXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-12-4-6-16(15(19)10-12)20-26(23,24)14-5-7-18-17(11-14)21(13(2)22)8-3-9-25-18/h4-7,10-11,20H,3,8-9H2,1-2H3.
What are the key properties of 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 410.95 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 53083587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).