5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid

C13H15FN2O4S — CID 81426683

IUPAC5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCCCCC#N)cc(C(=O)O)c1F
InChIInChI=1S/C13H15FN2O4S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)16-6-4-2-3-5-15/h7-8,16H,2-4,6H2,1H3,(H,17,18)
InChIKeyCSBWXKOYWYSUQS-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.80
Rot. Bonds7

About 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid

5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid (PubChem CID 81426683) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
PubChem CID81426683
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCCCCC#N)cc(C(=O)O)c1F
InChIInChI=1S/C13H15FN2O4S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)16-6-4-2-3-5-15/h7-8,16H,2-4,6H2,1H3,(H,17,18)
InChIKeyCSBWXKOYWYSUQS-UHFFFAOYSA-N
XLogP1.80
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
CID 62667748
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 82924057
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
CID 81426532
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
CID 107295136
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid (CID 81426683) is 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid is Cc1cc(S(=O)(=O)NCCCCC#N)cc(C(=O)O)c1F.
What is the InChIKey of 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid?
The InChIKey is CSBWXKOYWYSUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)16-6-4-2-3-5-15/h7-8,16H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid?
5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 81426683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).