3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid

C13H18FNO4S — CID 62691999

IUPAC3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
SMILESCCC(C)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO4S/c1-4-8(2)7-15-20(18,19)12-6-10(13(16)17)5-11(14)9(12)3/h5-6,8,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyXWQYJPMBTJOZTH-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.16
Rot. Bonds6

About 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid

3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid (PubChem CID 62691999) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
PubChem CID62691999
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
SMILESCCC(C)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO4S/c1-4-8(2)7-15-20(18,19)12-6-10(13(16)17)5-11(14)9(12)3/h5-6,8,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyXWQYJPMBTJOZTH-UHFFFAOYSA-N
XLogP2.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid (CID 62691999) is 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid is CCC(C)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid?
The InChIKey is XWQYJPMBTJOZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-4-8(2)7-15-20(18,19)12-6-10(13(16)17)5-11(14)9(12)3/h5-6,8,15H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid?
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid is sourced from PubChem (CID 62691999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).