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

C21H16BrFN2O3S2 — CID 42804404

IUPAC4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
SMILESO=C1CSC(c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)N1c1ccccc1F
InChIInChI=1S/C21H16BrFN2O3S2/c22-15-8-10-17(11-9-15)30(27,28)24-16-5-3-4-14(12-16)21-25(20(26)13-29-21)19-7-2-1-6-18(19)23/h1-12,21,24H,13H2
InChIKeyMMYLYEFKWAMWSZ-UHFFFAOYSA-N
MW507.41 g/mol
LogP5.17
Rot. Bonds5

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

4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide (PubChem CID 42804404) has the molecular formula C21H16BrFN2O3S2 and a molecular weight of 507.41 g/mol. Its IUPAC name is 4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
PubChem CID42804404
Molecular FormulaC21H16BrFN2O3S2
Molecular Weight507.41 g/mol
Exact Mass505.98
IUPAC Name4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
SMILESO=C1CSC(c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)N1c1ccccc1F
InChIInChI=1S/C21H16BrFN2O3S2/c22-15-8-10-17(11-9-15)30(27,28)24-16-5-3-4-14(12-16)21-25(20(26)13-29-21)19-7-2-1-6-18(19)23/h1-12,21,24H,13H2
InChIKeyMMYLYEFKWAMWSZ-UHFFFAOYSA-N
XLogP5.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[3-[(2S)-3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93124849
4-bromo-N-[3-[(2R)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125090
4-bromo-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125409
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-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
N-[3-[(2S)-3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 93124749
4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125415
4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125107
N-[3-[(2S)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127375
N-[3-[(2R)-3-(3-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127376

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide (CID 42804404) is 4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide is O=C1CSC(c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)N1c1ccccc1F.
What is the InChIKey of 4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is MMYLYEFKWAMWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O3S2/c22-15-8-10-17(11-9-15)30(27,28)24-16-5-3-4-14(12-16)21-25(20(26)13-29-21)19-7-2-1-6-18(19)23/h1-12,21,24H,13H2.
What are the key properties of 4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?
4-bromo-N-[3-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 507.41 g/mol, XLogP of 5.17, 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-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 42804404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).