2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid

C13H17F2NO4S — CID 43619291

IUPAC2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-3-8-13(2,11(17)18)16-9-4-6-10(7-5-9)21(19,20)12(14)15/h4-7,12,16H,3,8H2,1-2H3,(H,17,18)
InChIKeySBEKRKIDVPVHQV-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.74
Rot. Bonds7

About 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid

2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid (PubChem CID 43619291) has the molecular formula C13H17F2NO4S and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid
PubChem CID43619291
Molecular FormulaC13H17F2NO4S
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-3-8-13(2,11(17)18)16-9-4-6-10(7-5-9)21(19,20)12(14)15/h4-7,12,16H,3,8H2,1-2H3,(H,17,18)
InChIKeySBEKRKIDVPVHQV-UHFFFAOYSA-N
XLogP2.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(difluoromethylsulfonyl)anilino]-2-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-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid (CID 43619291) is 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid is CCCC(C)(Nc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid?
The InChIKey is SBEKRKIDVPVHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-3-8-13(2,11(17)18)16-9-4-6-10(7-5-9)21(19,20)12(14)15/h4-7,12,16H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid?
2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpentanoic acid is sourced from PubChem (CID 43619291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).