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

C20H22N2O4S2 — CID 95090064

IUPAC(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
SMILESCc1ccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C20H22N2O4S2/c1-13-3-5-15(6-4-13)21-20(24)11-14(2)28(25,26)16-7-8-18-17(12-16)22-19(23)9-10-27-18/h3-8,12,14H,9-11H2,1-2H3,(H,21,24)(H,22,23)/t14-/m1/s1
InChIKeyPSAGKPCWEWIMKM-CQSZACIVSA-N
MW418.54 g/mol
LogP3.62
Rot. Bonds5

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

(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (PubChem CID 95090064) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound Name(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
PubChem CID95090064
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
SMILESCc1ccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C20H22N2O4S2/c1-13-3-5-15(6-4-13)21-20(24)11-14(2)28(25,26)16-7-8-18-17(12-16)22-19(23)9-10-27-18/h3-8,12,14H,9-11H2,1-2H3,(H,21,24)(H,22,23)/t14-/m1/s1
InChIKeyPSAGKPCWEWIMKM-CQSZACIVSA-N
XLogP3.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122030
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076
(3S)-N-(3-chloro-4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089995
(3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089999
(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044
N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122012
N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122026
(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
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122071
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089942
(3S)-N-[(4-chlorophenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089940

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The IUPAC name of (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (CID 95090064) is (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The canonical SMILES for (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is Cc1ccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The InChIKey is PSAGKPCWEWIMKM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-13-3-5-15(6-4-13)21-20(24)11-14(2)28(25,26)16-7-8-18-17(12-16)22-19(23)9-10-27-18/h3-8,12,14H,9-11H2,1-2H3,(H,21,24)(H,22,23)/t14-/m1/s1.
What are the key properties of (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide has a molecular weight of 418.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 95090064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).