N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide

C19H19ClN2O4S2 — CID 53122092

IUPACN-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN2O4S2/c1-12(19(24)21-14-4-2-3-13(20)9-14)11-28(25,26)15-5-6-17-16(10-15)22-18(23)7-8-27-17/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,24)(H,22,23)
InChIKeyYJUZUFRJFXHBHZ-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.82
Rot. Bonds5

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

N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53122092) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
PubChem CID53122092
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC NameN-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN2O4S2/c1-12(19(24)21-14-4-2-3-13(20)9-14)11-28(25,26)15-5-6-17-16(10-15)22-18(23)7-8-27-17/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,24)(H,22,23)
InChIKeyYJUZUFRJFXHBHZ-UHFFFAOYSA-N
XLogP3.82
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-ethylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 95090138
N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122118
N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122012
N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122124
(2S)-N-(2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 95090164
2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 53122117
(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
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
(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
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53122092) is N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The InChIKey is YJUZUFRJFXHBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-12(19(24)21-14-4-2-3-13(20)9-14)11-28(25,26)15-5-6-17-16(10-15)22-18(23)7-8-27-17/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 438.96 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53122092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).