2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

C12H14F3NO4S — CID 80537664

IUPAC2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-8(11(17)18)5-6-16-21(19,20)10-4-2-3-9(7-10)12(13,14)15/h2-4,7-8,16H,5-6H2,1H3,(H,17,18)
InChIKeyKAAAIACINKSPTE-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.09
Rot. Bonds6

About 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 80537664) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID80537664
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-8(11(17)18)5-6-16-21(19,20)10-4-2-3-9(7-10)12(13,14)15/h2-4,7-8,16H,5-6H2,1H3,(H,17,18)
InChIKeyKAAAIACINKSPTE-UHFFFAOYSA-N
XLogP2.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 113271804
N-(3,3-diphenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 74226733
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 80537664) is 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is CC(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is KAAAIACINKSPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-8(11(17)18)5-6-16-21(19,20)10-4-2-3-9(7-10)12(13,14)15/h2-4,7-8,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 80537664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).