4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide

C23H21BrN2O3S2 — CID 93125409

IUPAC4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)CS[C@H]2c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cc1C
InChIInChI=1S/C23H21BrN2O3S2/c1-15-6-9-20(12-16(15)2)26-22(27)14-30-23(26)17-4-3-5-19(13-17)25-31(28,29)21-10-7-18(24)8-11-21/h3-13,23,25H,14H2,1-2H3/t23-/m0/s1
InChIKeyJCXDOHOETOIOEU-QHCPKHFHSA-N
MW517.47 g/mol
LogP5.65
Rot. Bonds5

About 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide

4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide (PubChem CID 93125409) has the molecular formula C23H21BrN2O3S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
PubChem CID93125409
Molecular FormulaC23H21BrN2O3S2
Molecular Weight517.47 g/mol
Exact Mass516.02
IUPAC Name4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)CS[C@H]2c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cc1C
InChIInChI=1S/C23H21BrN2O3S2/c1-15-6-9-20(12-16(15)2)26-22(27)14-30-23(26)17-4-3-5-19(13-17)25-31(28,29)21-10-7-18(24)8-11-21/h3-13,23,25H,14H2,1-2H3/t23-/m0/s1
InChIKeyJCXDOHOETOIOEU-QHCPKHFHSA-N
XLogP5.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125415
4-bromo-N-[3-[(2R)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125090
4-methyl-N-[3-[(2R)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125424
4-fluoro-N-[3-[(2R)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125092
4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 42804404
4-chloro-N-[3-[4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 42804460
4-chloro-N-[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 42807226
4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125107
N-[3-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]methanesulfonamide
CID 42804732
N-[3-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-fluorobenzamide
CID 42804661
2-(3-bromophenyl)-3-(3-chloro-4-methylphenyl)-1,3-thiazolidin-4-one
CID 3288399
4-chloro-N-[3-[(2S)-3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93124849

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide (CID 93125409) is 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide is Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cc1C.
What is the InChIKey of 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is JCXDOHOETOIOEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21BrN2O3S2/c1-15-6-9-20(12-16(15)2)26-22(27)14-30-23(26)17-4-3-5-19(13-17)25-31(28,29)21-10-7-18(24)8-11-21/h3-13,23,25H,14H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?
4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 517.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 93125409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).