3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid

C12H9BrFNO4S2 — CID 114915192

IUPAC3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H9BrFNO4S2/c1-6-5-20-11(12(16)17)10(6)15-21(18,19)9-3-2-7(14)4-8(9)13/h2-5,15H,1H3,(H,16,17)
InChIKeyLYPSHQUVTMITDV-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.46
Rot. Bonds4

About 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid

3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid (PubChem CID 114915192) has the molecular formula C12H9BrFNO4S2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid
PubChem CID114915192
Molecular FormulaC12H9BrFNO4S2
Molecular Weight394.24 g/mol
Exact Mass392.91
IUPAC Name3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H9BrFNO4S2/c1-6-5-20-11(12(16)17)10(6)15-21(18,19)9-3-2-7(14)4-8(9)13/h2-5,15H,1H3,(H,16,17)
InChIKeyLYPSHQUVTMITDV-UHFFFAOYSA-N
XLogP3.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914905
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4-methylthiophene-2-carboxylic acid
CID 114915305
3-(tert-butylsulfonylamino)-4-methylthiophene-2-carboxylic acid
CID 114915284
2-bromo-N-(2-chloro-4-methyl-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 65490489
4-[(2-bromo-4-fluorophenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63650957
2-bromo-4-fluoro-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62811743
5-[(2-bromo-5-fluorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 103752852
2-bromo-4-fluoro-N-(4-methoxy-2-methylphenyl)benzenesulfonamide
CID 62871190
3-[(5-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090747
2-bromo-4-fluoro-N-thiophen-3-ylbenzenesulfonamide
CID 66355037
3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid
CID 67520873
3-[(5-bromo-2-fluorophenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748061

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid (CID 114915192) is 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is LYPSHQUVTMITDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4S2/c1-6-5-20-11(12(16)17)10(6)15-21(18,19)9-3-2-7(14)4-8(9)13/h2-5,15H,1H3,(H,16,17).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid?
3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 394.24 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114915192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).