4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid

C13H17BrN2O4S — CID 114362746

IUPAC4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NN2CCCCC2)c1Br
InChIInChI=1S/C13H17BrN2O4S/c1-9-7-10(13(17)18)8-11(12(9)14)21(19,20)15-16-5-3-2-4-6-16/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyVHUFADOATDWHAE-UHFFFAOYSA-N
MW377.26 g/mol
LogP2.13
Rot. Bonds4

About 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid

4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid (PubChem CID 114362746) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
PubChem CID114362746
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NN2CCCCC2)c1Br
InChIInChI=1S/C13H17BrN2O4S/c1-9-7-10(13(17)18)8-11(12(9)14)21(19,20)15-16-5-3-2-4-6-16/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyVHUFADOATDWHAE-UHFFFAOYSA-N
XLogP2.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-bromo-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075431
3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83003597
4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
CID 114362874
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
2-hydroxy-4-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83004727
4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid
CID 166213021
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
2-amino-4,5-dimethyl-N-piperidin-1-ylbenzenesulfonamide
CID 83012282
2-methyl-3-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83005826
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid (CID 114362746) is 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NN2CCCCC2)c1Br.
What is the InChIKey of 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid?
The InChIKey is VHUFADOATDWHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-9-7-10(13(17)18)8-11(12(9)14)21(19,20)15-16-5-3-2-4-6-16/h7-8,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid?
4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid has a molecular weight of 377.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 114362746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).