4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid

C12H16FNO4S — CID 81066027

IUPAC4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C12H16FNO4S/c1-8(5-12(15)16)7-14-19(17,18)11-4-3-10(13)6-9(11)2/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyYKOJOLUYMIMITB-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.52
Rot. Bonds6

About 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid

4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 81066027) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID81066027
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C12H16FNO4S/c1-8(5-12(15)16)7-14-19(17,18)11-4-3-10(13)6-9(11)2/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyYKOJOLUYMIMITB-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102913112
N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114295737
N-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide
CID 107158198
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174634
3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049
3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 62093527
4-fluoro-2-methyl-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994107
2,5-difluoro-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 83030725
3-methyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
CID 81067072
2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62033701
4-fluoro-N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-2-methylbenzenesulfonamide
CID 95367217

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 81066027) is 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid is Cc1cc(F)ccc1S(=O)(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is YKOJOLUYMIMITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8(5-12(15)16)7-14-19(17,18)11-4-3-10(13)6-9(11)2/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81066027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).