3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid

C13H11BrN2O4S — CID 81452961

IUPAC3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O4S/c14-9-2-4-10(5-3-9)16-21(19,20)12-6-1-8(13(17)18)7-11(12)15/h1-7,16H,15H2,(H,17,18)
InChIKeyYYCWKCHCVWIINY-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.53
Rot. Bonds4

About 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid

3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid (PubChem CID 81452961) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
PubChem CID81452961
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O4S/c14-9-2-4-10(5-3-9)16-21(19,20)12-6-1-8(13(17)18)7-11(12)15/h1-7,16H,15H2,(H,17,18)
InChIKeyYYCWKCHCVWIINY-UHFFFAOYSA-N
XLogP2.53
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid
CID 81465963
3-amino-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 81471366
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
3-amino-4-(cyclopropylsulfamoyl)benzoic acid
CID 81471410
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 81471487
2-amino-4-bromo-N-(3-chloro-4-methylphenyl)benzenesulfonamide
CID 43258121
3-amino-4-[(2-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 81470825
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
3-amino-4-(cyclobutylsulfamoyl)benzoic acid
CID 81471279

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid (CID 81452961) is 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid is Nc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid?
The InChIKey is YYCWKCHCVWIINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-9-2-4-10(5-3-9)16-21(19,20)12-6-1-8(13(17)18)7-11(12)15/h1-7,16H,15H2,(H,17,18).
What are the key properties of 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid?
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid has a molecular weight of 371.21 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81452961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).