N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C22H24ClN3O4S2 — CID 50835265

IUPACN-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(CC(=O)N1CCCC1)CS2
InChIInChI=1S/C22H24ClN3O4S2/c1-14-10-16(23)4-6-18(14)25-32(29,30)17-5-7-20-19(12-17)24-22(28)15(13-31-20)11-21(27)26-8-2-3-9-26/h4-7,10,12,15,25H,2-3,8-9,11,13H2,1H3,(H,24,28)
InChIKeyXZQPCICFGJISQK-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.12
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 50835265) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID50835265
Molecular FormulaC22H24ClN3O4S2
Molecular Weight494.04 g/mol
Exact Mass493.09
IUPAC NameN-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(CC(=O)N1CCCC1)CS2
InChIInChI=1S/C22H24ClN3O4S2/c1-14-10-16(23)4-6-18(14)25-32(29,30)17-5-7-20-19(12-17)24-22(28)15(13-31-20)11-21(27)26-8-2-3-9-26/h4-7,10,12,15,25H,2-3,8-9,11,13H2,1H3,(H,24,28)
InChIKeyXZQPCICFGJISQK-UHFFFAOYSA-N
XLogP4.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92897766
(3R)-N-(3-chloro-4-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92897793
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 50835292
(3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92897748
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085041
N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903336
N-(4-chloro-2-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063323
(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084993
(2S)-N-(4-fluoro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085110

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 50835265) is N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(CC(=O)N1CCCC1)CS2.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is XZQPCICFGJISQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c1-14-10-16(23)4-6-18(14)25-32(29,30)17-5-7-20-19(12-17)24-22(28)15(13-31-20)11-21(27)26-8-2-3-9-26/h4-7,10,12,15,25H,2-3,8-9,11,13H2,1H3,(H,24,28).
What are the key properties of N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 494.04 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 50835265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).