3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid

C14H12BrNO4S — CID 63743640

IUPAC3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4S/c1-9-12(14(17)18)3-2-4-13(9)21(19,20)16-11-7-5-10(15)6-8-11/h2-8,16H,1H3,(H,17,18)
InChIKeyROFYRRHTWFSSTI-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.26
Rot. Bonds4

About 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid

3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 63743640) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID63743640
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4S/c1-9-12(14(17)18)3-2-4-13(9)21(19,20)16-11-7-5-10(15)6-8-11/h2-8,16H,1H3,(H,17,18)
InChIKeyROFYRRHTWFSSTI-UHFFFAOYSA-N
XLogP3.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid
CID 167764712
2-methyl-3-(pyridin-3-ylsulfamoyl)benzoic acid
CID 63742304
4-[(4-bromophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62803058
3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
CID 63744322
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
N-(4-bromophenyl)-2-(ethylaminomethyl)benzenesulfonamide
CID 106061384
2-methyl-3-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83005826
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid (CID 63743640) is 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is ROFYRRHTWFSSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-9-12(14(17)18)3-2-4-13(9)21(19,20)16-11-7-5-10(15)6-8-11/h2-8,16H,1H3,(H,17,18).
What are the key properties of 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid?
3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 370.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 63743640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).