3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid

C13H17BrN2O4S — CID 79576098

IUPAC3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NC2CCNCC2)cc1C(=O)O
InChIInChI=1S/C13H17BrN2O4S/c1-8-11(13(17)18)6-10(7-12(8)14)21(19,20)16-9-2-4-15-5-3-9/h6-7,9,15-16H,2-5H2,1H3,(H,17,18)
InChIKeyYMDZTODONFINSW-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.49
Rot. Bonds4

About 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid

3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid (PubChem CID 79576098) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid
PubChem CID79576098
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NC2CCNCC2)cc1C(=O)O
InChIInChI=1S/C13H17BrN2O4S/c1-8-11(13(17)18)6-10(7-12(8)14)21(19,20)16-9-2-4-15-5-3-9/h6-7,9,15-16H,2-5H2,1H3,(H,17,18)
InChIKeyYMDZTODONFINSW-UHFFFAOYSA-N
XLogP1.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic 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-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
CID 79568305
2-methoxy-5-(piperidin-4-ylsulfamoyl)benzoic acid
CID 61403148
4-bromo-3-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960505
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
2-bromo-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43216879
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 75449847
3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 79576290
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
1-cyclopropyl-4-(piperidin-4-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 61403195
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
N-[2-methyl-5-(piperidin-4-ylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119960595

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid (CID 79576098) is 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid is Cc1c(Br)cc(S(=O)(=O)NC2CCNCC2)cc1C(=O)O.
What is the InChIKey of 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid?
The InChIKey is YMDZTODONFINSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-8-11(13(17)18)6-10(7-12(8)14)21(19,20)16-9-2-4-15-5-3-9/h6-7,9,15-16H,2-5H2,1H3,(H,17,18).
What are the key properties of 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid?
3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid has a molecular weight of 377.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 79576098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).