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

C21H22FN3O4S2 — CID 92897748

IUPAC(3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2SC[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C21H22FN3O4S2/c22-15-4-3-5-16(11-15)24-31(28,29)17-6-7-19-18(12-17)23-21(27)14(13-30-19)10-20(26)25-8-1-2-9-25/h3-7,11-12,14,24H,1-2,8-10,13H2,(H,23,27)/t14-/m1/s1
InChIKeyUCNNSRNLXCEGKD-CQSZACIVSA-N
MW463.56 g/mol
LogP3.30
Rot. Bonds5

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

(3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 92897748) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is (3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name(3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID92897748
Molecular FormulaC21H22FN3O4S2
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Name(3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2SC[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C21H22FN3O4S2/c22-15-4-3-5-16(11-15)24-31(28,29)17-6-7-19-18(12-17)23-21(27)14(13-30-19)10-20(26)25-8-1-2-9-25/h3-7,11-12,14,24H,1-2,8-10,13H2,(H,23,27)/t14-/m1/s1
InChIKeyUCNNSRNLXCEGKD-CQSZACIVSA-N
XLogP3.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 50835292
(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
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
(2S)-N-(3-fluorophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085057
N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759476
2-ethyl-N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903340
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090411
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084993

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of (3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 92897748) is (3S)-N-(3-fluorophenyl)-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-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for (3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is O=C1Nc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2SC[C@H]1CC(=O)N1CCCC1.
What is the InChIKey of (3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is UCNNSRNLXCEGKD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c22-15-4-3-5-16(11-15)24-31(28,29)17-6-7-19-18(12-17)23-21(27)14(13-30-19)10-20(26)25-8-1-2-9-25/h3-7,11-12,14,24H,1-2,8-10,13H2,(H,23,27)/t14-/m1/s1.
What are the key properties of (3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
(3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 463.56 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 92897748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).