3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid

C13H17F2NO4S — CID 104654442

IUPAC3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
SMILESCC(C)CCCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C13H17F2NO4S/c1-8(2)4-3-5-16-21(19,20)11-7-9(13(17)18)6-10(14)12(11)15/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyNQFFNGRJPDSCLZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.38
Rot. Bonds7

About 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid

3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid (PubChem CID 104654442) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
PubChem CID104654442
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
SMILESCC(C)CCCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C13H17F2NO4S/c1-8(2)4-3-5-16-21(19,20)11-7-9(13(17)18)6-10(14)12(11)15/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyNQFFNGRJPDSCLZ-UHFFFAOYSA-N
XLogP2.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112995
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
CID 105115703
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid (CID 104654442) is 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid is CC(C)CCCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid?
The InChIKey is NQFFNGRJPDSCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-8(2)4-3-5-16-21(19,20)11-7-9(13(17)18)6-10(14)12(11)15/h6-8,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid?
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid has a molecular weight of 321.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid is sourced from PubChem (CID 104654442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).