3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid

C13H16BrNO4S — CID 79568305

IUPAC3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NC2CCCC2)cc1C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-8-11(13(16)17)6-10(7-12(8)14)20(18,19)15-9-4-2-3-5-9/h6-7,9,15H,2-5H2,1H3,(H,16,17)
InChIKeyJMVMAYWMFJULRD-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.68
Rot. Bonds4

About 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid

3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid (PubChem CID 79568305) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
PubChem CID79568305
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NC2CCCC2)cc1C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-8-11(13(16)17)6-10(7-12(8)14)20(18,19)15-9-4-2-3-5-9/h6-7,9,15H,2-5H2,1H3,(H,16,17)
InChIKeyJMVMAYWMFJULRD-UHFFFAOYSA-N
XLogP2.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79576098
2-bromo-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43216879
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 79576290
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid
CID 79568457
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
5-(cycloheptylsulfamoyl)-2-(2-methylpropylamino)benzoic acid
CID 99983217
5-(cyclopentylsulfamoyl)-2-(2-hydroxyethylamino)benzoic acid
CID 99982970
2-bromo-5-(cyclopropylsulfamoyl)benzoate
CID 7128950
2-chloro-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43082280
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99983180

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid (CID 79568305) is 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid is Cc1c(Br)cc(S(=O)(=O)NC2CCCC2)cc1C(=O)O.
What is the InChIKey of 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is JMVMAYWMFJULRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-11(13(16)17)6-10(7-12(8)14)20(18,19)15-9-4-2-3-5-9/h6-7,9,15H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid?
3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 79568305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).