5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid

C13H15BrFNO4S — CID 43267075

IUPAC5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid
SMILESCN(C1CCCC1)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C13H15BrFNO4S/c1-16(9-4-2-3-5-9)21(19,20)11-7-8(14)6-10(12(11)15)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeyVHASFGYFKYQQGF-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.85
Rot. Bonds4

About 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid

5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid (PubChem CID 43267075) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid
PubChem CID43267075
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid
SMILESCN(C1CCCC1)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C13H15BrFNO4S/c1-16(9-4-2-3-5-9)21(19,20)11-7-8(14)6-10(12(11)15)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeyVHASFGYFKYQQGF-UHFFFAOYSA-N
XLogP2.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopentyl(methyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919407
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774
5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
CID 61345012
5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64748140
2-[cycloheptyl(methyl)sulfamoyl]benzoic acid
CID 43613846
5-bromo-4-[cyclopentyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 62803816
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
5-bromo-4-[cyclobutyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 104656520
5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 107215986
5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514
5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60915571

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid (CID 43267075) is 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid is CN(C1CCCC1)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid?
The InChIKey is VHASFGYFKYQQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c1-16(9-4-2-3-5-9)21(19,20)11-7-8(14)6-10(12(11)15)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid?
5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid has a molecular weight of 380.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 43267075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).