4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid

C12H16FNO4S — CID 63820852

IUPAC4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
SMILESCC(C)CCS(=O)(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-8(2)5-6-19(17,18)14-11-7-9(12(15)16)3-4-10(11)13/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyJBZXEHTWLLILMG-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.31
Rot. Bonds6

About 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid

4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid (PubChem CID 63820852) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
PubChem CID63820852
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
SMILESCC(C)CCS(=O)(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-8(2)5-6-19(17,18)14-11-7-9(12(15)16)3-4-10(11)13/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyJBZXEHTWLLILMG-UHFFFAOYSA-N
XLogP2.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-fluoro-3-(methanesulfonamido)benzoic acid
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N-(4-chloro-2-hydroxyphenyl)-3-methylbutane-1-sulfonamide
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3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
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4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
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3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
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3-(3-methylbutylsulfonylamino)pyridine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid (CID 63820852) is 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid is CC(C)CCS(=O)(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid?
The InChIKey is JBZXEHTWLLILMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8(2)5-6-19(17,18)14-11-7-9(12(15)16)3-4-10(11)13/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid?
4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid is sourced from PubChem (CID 63820852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).