5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid

C13H17ClFNO4S — CID 61044021

IUPAC5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
SMILESCC(C)CCCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C13H17ClFNO4S/c1-8(2)4-3-5-16-21(19,20)11-7-9(14)6-10(12(11)15)13(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyQBLIHHBIGGMUOZ-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.89
Rot. Bonds7

About 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid

5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid (PubChem CID 61044021) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
PubChem CID61044021
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
SMILESCC(C)CCCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C13H17ClFNO4S/c1-8(2)4-3-5-16-21(19,20)11-7-9(14)6-10(12(11)15)13(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyQBLIHHBIGGMUOZ-UHFFFAOYSA-N
XLogP2.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.89
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

5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
CID 79538524
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943
5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65105646
5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79236454
5-chloro-2-fluoro-3-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951467
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid (CID 61044021) is 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid is CC(C)CCCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid?
The InChIKey is QBLIHHBIGGMUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-8(2)4-3-5-16-21(19,20)11-7-9(14)6-10(12(11)15)13(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid?
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid has a molecular weight of 337.80 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid is sourced from PubChem (CID 61044021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).