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

C19H20N2O4S2 — CID 95090076

IUPAC(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
SMILESC[C@@H](CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H20N2O4S2/c1-13(11-19(23)20-14-5-3-2-4-6-14)27(24,25)15-7-8-17-16(12-15)21-18(22)9-10-26-17/h2-8,12-13H,9-11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyNSSKQDLHPHEMGI-ZDUSSCGKSA-N
MW404.51 g/mol
LogP3.31
Rot. Bonds5

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

(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide (PubChem CID 95090076) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
PubChem CID95090076
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
SMILESC[C@@H](CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H20N2O4S2/c1-13(11-19(23)20-14-5-3-2-4-6-14)27(24,25)15-7-8-17-16(12-15)21-18(22)9-10-26-17/h2-8,12-13H,9-11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyNSSKQDLHPHEMGI-ZDUSSCGKSA-N
XLogP3.31
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide 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
(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
N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122026
(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044
(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-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-(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
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122071

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide?
The IUPAC name of (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide (CID 95090076) is (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide.
What is the SMILES notation for (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide?
The canonical SMILES for (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide is C[C@@H](CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide?
The InChIKey is NSSKQDLHPHEMGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13(11-19(23)20-14-5-3-2-4-6-14)27(24,25)15-7-8-17-16(12-15)21-18(22)9-10-26-17/h2-8,12-13H,9-11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide?
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide has a molecular weight of 404.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide is sourced from PubChem (CID 95090076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).