3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid

C13H15F2NO4S — CID 105113952

IUPAC3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid
SMILESCC1(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2F)CCCC1
InChIInChI=1S/C13H15F2NO4S/c1-13(4-2-3-5-13)16-21(19,20)10-7-8(12(17)18)6-9(14)11(10)15/h6-7,16H,2-5H2,1H3,(H,17,18)
InChIKeyDXQPMZIKASOQHK-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.27
Rot. Bonds4

About 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid

3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid (PubChem CID 105113952) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid
PubChem CID105113952
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid
SMILESCC1(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2F)CCCC1
InChIInChI=1S/C13H15F2NO4S/c1-13(4-2-3-5-13)16-21(19,20)10-7-8(12(17)18)6-9(14)11(10)15/h6-7,16H,2-5H2,1H3,(H,17,18)
InChIKeyDXQPMZIKASOQHK-UHFFFAOYSA-N
XLogP2.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-(cyclopentylsulfamoyl)-4,5-difluorobenzoic acid
CID 104654330
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
5-amino-2-fluoro-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113485258
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-[(1-methylcyclobutyl)sulfamoyl]benzoic acid
CID 113485339
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
2-amino-5-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 61364584
2-fluoro-4-(methylaminomethyl)-N-(1-methylcyclohexyl)benzenesulfonamide
CID 79179658

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid?
The IUPAC name of 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid (CID 105113952) is 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid is CC1(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2F)CCCC1.
What is the InChIKey of 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid?
The InChIKey is DXQPMZIKASOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-13(4-2-3-5-13)16-21(19,20)10-7-8(12(17)18)6-9(14)11(10)15/h6-7,16H,2-5H2,1H3,(H,17,18).
What are the key properties of 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid?
3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid has a molecular weight of 319.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 105113952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).