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

C12H14F3NO4S — CID 43091494

IUPAC3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-8(4-6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)
InChIKeyQGVHDUOADGSQHT-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.09
Rot. Bonds5

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

3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 43091494) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID43091494
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-8(4-6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)
InChIKeyQGVHDUOADGSQHT-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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Related Compounds

(2R)-N-hydroxy-3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 6539665
3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
CID 122067949
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122069110
3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid
CID 174394958
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 81086028
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 43091494) is 3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is QGVHDUOADGSQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-8(4-6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[4-(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-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 43091494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).