4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid

C13H16BrNO4S — CID 114543645

IUPAC4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
SMILESCC1CCC(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C13H16BrNO4S/c1-8-2-4-10(6-8)15-20(18,19)12-7-9(13(16)17)3-5-11(12)14/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17)
InChIKeyCAGOJOBWEGKCOB-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.61
Rot. Bonds4

About 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid

4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid (PubChem CID 114543645) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
PubChem CID114543645
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
SMILESCC1CCC(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C13H16BrNO4S/c1-8-2-4-10(6-8)15-20(18,19)12-7-9(13(16)17)3-5-11(12)14/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17)
InChIKeyCAGOJOBWEGKCOB-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543676
4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716502
4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43317213
4-bromo-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281568
3-fluoro-4-methyl-5-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543620
3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 81466551
3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid
CID 61404616
3-fluoro-4-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 79180239
2-bromo-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43216879
4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43141022
4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 66006224
5-(aminomethyl)-2-bromo-N-(3-methylcyclohexyl)benzenesulfonamide
CID 106027504

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid (CID 114543645) is 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid is CC1CCC(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)C1.
What is the InChIKey of 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid?
The InChIKey is CAGOJOBWEGKCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-2-4-10(6-8)15-20(18,19)12-7-9(13(16)17)3-5-11(12)14/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17).
What are the key properties of 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid?
4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 114543645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).