2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid

C12H16FNO4S — CID 3894216

IUPAC2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)
InChIKeyUXOPGXZTLNPMIR-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.60
Rot. Bonds6

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

2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 3894216) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID3894216
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)
InChIKeyUXOPGXZTLNPMIR-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid (CID 3894216) is 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is UXOPGXZTLNPMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 3894216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).