(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide

C21H23ClN2O6S2 — CID 95089942

IUPAC(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
SMILESCOc1cc(OC)c(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl
InChIInChI=1S/C21H23ClN2O6S2/c1-12(8-21(26)23-15-10-14(22)17(29-2)11-18(15)30-3)32(27,28)13-4-5-19-16(9-13)24-20(25)6-7-31-19/h4-5,9-12H,6-8H2,1-3H3,(H,23,26)(H,24,25)/t12-/m0/s1
InChIKeyCUIKXCJZBWJVEX-LBPRGKRZSA-N
MW499.01 g/mol
LogP3.98
Rot. Bonds7

About (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide

(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (PubChem CID 95089942) has the molecular formula C21H23ClN2O6S2 and a molecular weight of 499.01 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
PubChem CID95089942
Molecular FormulaC21H23ClN2O6S2
Molecular Weight499.01 g/mol
Exact Mass498.07
IUPAC Name(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
SMILESCOc1cc(OC)c(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl
InChIInChI=1S/C21H23ClN2O6S2/c1-12(8-21(26)23-15-10-14(22)17(29-2)11-18(15)30-3)32(27,28)13-4-5-19-16(9-13)24-20(25)6-7-31-19/h4-5,9-12H,6-8H2,1-3H3,(H,23,26)(H,24,25)/t12-/m0/s1
InChIKeyCUIKXCJZBWJVEX-LBPRGKRZSA-N
XLogP3.98
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide 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

N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122026
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076
(3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089999
N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122030
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122012
(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089952
(3S)-N-(2-methoxyethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090012
(3S)-N-[(4-chlorophenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089940
(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044
N-(5-chloro-2-methoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121975
N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122118

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The IUPAC name of (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (CID 95089942) is (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The canonical SMILES for (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is COc1cc(OC)c(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl.
What is the InChIKey of (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The InChIKey is CUIKXCJZBWJVEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClN2O6S2/c1-12(8-21(26)23-15-10-14(22)17(29-2)11-18(15)30-3)32(27,28)13-4-5-19-16(9-13)24-20(25)6-7-31-19/h4-5,9-12H,6-8H2,1-3H3,(H,23,26)(H,24,25)/t12-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide has a molecular weight of 499.01 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 95089942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).