4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid

C12H13FN2O4S — CID 80540372

IUPAC4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C12H13FN2O4S/c1-8(12(16)17)5-6-15-20(18,19)11-4-2-3-10(13)9(11)7-14/h2-4,8,15H,5-6H2,1H3,(H,16,17)
InChIKeyBGOPGBWMZPPHMU-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.09
Rot. Bonds6

About 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid

4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80540372) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80540372
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C12H13FN2O4S/c1-8(12(16)17)5-6-15-20(18,19)11-4-2-3-10(13)9(11)7-14/h2-4,8,15H,5-6H2,1H3,(H,16,17)
InChIKeyBGOPGBWMZPPHMU-UHFFFAOYSA-N
XLogP1.09
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540391
(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
CID 104934664
5-[(2-cyano-3-fluorophenyl)sulfonylamino]pentanamide
CID 103916474
2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 103833423
4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80540878
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
N-but-2-ynyl-2-cyano-3-fluorobenzenesulfonamide
CID 107258270
2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486680
2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
CID 103837000
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537671

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid (CID 80540372) is 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid is CC(CCNS(=O)(=O)c1cccc(F)c1C#N)C(=O)O.
What is the InChIKey of 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is BGOPGBWMZPPHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-8(12(16)17)5-6-15-20(18,19)11-4-2-3-10(13)9(11)7-14/h2-4,8,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid?
4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).