3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

C12H14F3NO4S — CID 2775542

IUPAC3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-4-8(6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)
InChIKeyKVNFXYSAEPLUHG-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.09
Rot. Bonds5

About 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 2775542) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID2775542
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-4-8(6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)
InChIKeyKVNFXYSAEPLUHG-UHFFFAOYSA-N
XLogP2.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 2775542) is 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is KVNFXYSAEPLUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-4-8(6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 2775542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).