4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide

C22H14BrFN2O3S2 — CID 22912201

IUPAC4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nc(C(=O)c3cccc(Br)c3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H14BrFN2O3S2/c23-16-3-1-2-15(12-16)20(27)22-26-19(13-6-10-18(11-7-13)31(25,28)29)21(30-22)14-4-8-17(24)9-5-14/h1-12H,(H2,25,28,29)
InChIKeyNFVKBWVNJNRXJN-UHFFFAOYSA-N
MW517.40 g/mol
LogP5.26
Rot. Bonds5

About 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide

4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 22912201) has the molecular formula C22H14BrFN2O3S2 and a molecular weight of 517.40 g/mol. Its IUPAC name is 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID22912201
Molecular FormulaC22H14BrFN2O3S2
Molecular Weight517.40 g/mol
Exact Mass515.96
IUPAC Name4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nc(C(=O)c3cccc(Br)c3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H14BrFN2O3S2/c23-16-3-1-2-15(12-16)20(27)22-26-19(13-6-10-18(11-7-13)31(25,28)29)21(30-22)14-4-8-17(24)9-5-14/h1-12H,(H2,25,28,29)
InChIKeyNFVKBWVNJNRXJN-UHFFFAOYSA-N
XLogP5.26
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 70204829
4-[2-(4-fluorobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
CID 22911826
3-bromo-N-[4-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-1,3-thiazol-2-yl]benzamide
CID 22912318
(3-fluorophenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 54198431
(3-chlorophenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 54563644
N-benzyl-4-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-1,3-thiazole-2-carboxamide
CID 22912147
3-chloro-N-[4-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-1,3-thiazol-2-yl]benzamide
CID 22911911
3-bromo-N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 126060473
(3-chlorophenyl)-[5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 22911965
4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
CID 22912337
4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 22912161
4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
CID 22912409

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide (CID 22912201) is 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nc(C(=O)c3cccc(Br)c3)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is NFVKBWVNJNRXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFN2O3S2/c23-16-3-1-2-15(12-16)20(27)22-26-19(13-6-10-18(11-7-13)31(25,28)29)21(30-22)14-4-8-17(24)9-5-14/h1-12H,(H2,25,28,29).
What are the key properties of 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 517.40 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 22912201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).