2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid

C13H17F2NO4S — CID 65224211

IUPAC2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid
SMILESCCCC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-2-5-9(12(17)18)8-16-10-6-3-4-7-11(10)21(19,20)13(14)15/h3-4,6-7,9,13,16H,2,5,8H2,1H3,(H,17,18)
InChIKeyUREGWIVCBHYIGZ-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.60
Rot. Bonds8

About 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid

2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid (PubChem CID 65224211) has the molecular formula C13H17F2NO4S and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid
PubChem CID65224211
Molecular FormulaC13H17F2NO4S
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid
SMILESCCCC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-2-5-9(12(17)18)8-16-10-6-3-4-7-11(10)21(19,20)13(14)15/h3-4,6-7,9,13,16H,2,5,8H2,1H3,(H,17,18)
InChIKeyUREGWIVCBHYIGZ-UHFFFAOYSA-N
XLogP2.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid (CID 65224211) is 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid is CCCC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid?
The InChIKey is UREGWIVCBHYIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-2-5-9(12(17)18)8-16-10-6-3-4-7-11(10)21(19,20)13(14)15/h3-4,6-7,9,13,16H,2,5,8H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid?
2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]pentanoic acid is sourced from PubChem (CID 65224211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).