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

C23H27N3O4S2 — CID 92897766

IUPAC(3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](CC(=O)N2CCCC2)CS3)c1
InChIInChI=1S/C23H27N3O4S2/c1-15-5-6-16(2)19(11-15)25-32(29,30)18-7-8-21-20(13-18)24-23(28)17(14-31-21)12-22(27)26-9-3-4-10-26/h5-8,11,13,17,25H,3-4,9-10,12,14H2,1-2H3,(H,24,28)/t17-/m1/s1
InChIKeyFWGNKICVIDXDMB-QGZVFWFLSA-N
MW473.62 g/mol
LogP3.78
Rot. Bonds5

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

(3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 92897766) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name(3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID92897766
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name(3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](CC(=O)N2CCCC2)CS3)c1
InChIInChI=1S/C23H27N3O4S2/c1-15-5-6-16(2)19(11-15)25-32(29,30)18-7-8-21-20(13-18)24-23(28)17(14-31-21)12-22(27)26-9-3-4-10-26/h5-8,11,13,17,25H,3-4,9-10,12,14H2,1-2H3,(H,24,28)/t17-/m1/s1
InChIKeyFWGNKICVIDXDMB-QGZVFWFLSA-N
XLogP3.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
(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
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085344
N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903336
4-acetyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283528
2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 110211013
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of (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) is (3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for (3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for (3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](CC(=O)N2CCCC2)CS3)c1.
What is the InChIKey of (3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is FWGNKICVIDXDMB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-15-5-6-16(2)19(11-15)25-32(29,30)18-7-8-21-20(13-18)24-23(28)17(14-31-21)12-22(27)26-9-3-4-10-26/h5-8,11,13,17,25H,3-4,9-10,12,14H2,1-2H3,(H,24,28)/t17-/m1/s1.
What are the key properties of (3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
(3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 473.62 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 92897766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).