3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid

C15H11BrF3NO4S — CID 45291384

IUPAC3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H11BrF3NO4S/c1-8-2-3-9(14(21)22)6-13(8)25(23,24)20-10-4-5-12(16)11(7-10)15(17,18)19/h2-7,20H,1H3,(H,21,22)
InChIKeyKMCQRPYVLUZSRQ-UHFFFAOYSA-N
MW438.22 g/mol
LogP4.28
Rot. Bonds4

About 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid

3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid (PubChem CID 45291384) has the molecular formula C15H11BrF3NO4S and a molecular weight of 438.22 g/mol. Its IUPAC name is 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
PubChem CID45291384
Molecular FormulaC15H11BrF3NO4S
Molecular Weight438.22 g/mol
Exact Mass436.95
IUPAC Name3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H11BrF3NO4S/c1-8-2-3-9(14(21)22)6-13(8)25(23,24)20-10-4-5-12(16)11(7-10)15(17,18)19/h2-7,20H,1H3,(H,21,22)
InChIKeyKMCQRPYVLUZSRQ-UHFFFAOYSA-N
XLogP4.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid 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

3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24580786
4-methyl-3-[(5-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 107584612
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
N-[4-bromo-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3734435
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3706332
N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 8823248
3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 37263775

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid (CID 45291384) is 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid?
The InChIKey is KMCQRPYVLUZSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO4S/c1-8-2-3-9(14(21)22)6-13(8)25(23,24)20-10-4-5-12(16)11(7-10)15(17,18)19/h2-7,20H,1H3,(H,21,22).
What are the key properties of 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid?
3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid has a molecular weight of 438.22 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 45291384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).