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

C20H21ClN2O4S2 — CID 53122108

IUPACN-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCc1ccc(NC(=O)C(C)CS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl
InChIInChI=1S/C20H21ClN2O4S2/c1-12-3-4-14(9-16(12)21)22-20(25)13(2)11-29(26,27)15-5-6-18-17(10-15)23-19(24)7-8-28-18/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyWARTUHJVEJOSKD-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.13
Rot. Bonds5

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

N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53122108) has the molecular formula C20H21ClN2O4S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
PubChem CID53122108
Molecular FormulaC20H21ClN2O4S2
Molecular Weight452.99 g/mol
Exact Mass452.06
IUPAC NameN-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCc1ccc(NC(=O)C(C)CS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl
InChIInChI=1S/C20H21ClN2O4S2/c1-12-3-4-14(9-16(12)21)22-20(25)13(2)11-29(26,27)15-5-6-18-17(10-15)23-19(24)7-8-28-18/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyWARTUHJVEJOSKD-UHFFFAOYSA-N
XLogP4.13
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122092
(3S)-N-(3-chloro-4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089995
(2S)-N-(3-ethylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 95090138
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
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 53122117
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 51044110
N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122012
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53122108) is N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is Cc1ccc(NC(=O)C(C)CS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The InChIKey is WARTUHJVEJOSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S2/c1-12-3-4-14(9-16(12)21)22-20(25)13(2)11-29(26,27)15-5-6-18-17(10-15)23-19(24)7-8-28-18/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 452.99 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53122108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).