3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid

C11H13F3N2O4S — CID 122067949

IUPAC3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C11H13F3N2O4S/c1-6(2)9(10(17)18)16-21(19,20)7-3-4-8(15-5-7)11(12,13)14/h3-6,9,16H,1-2H3,(H,17,18)
InChIKeyPOHMWENSUXVSQK-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.49
Rot. Bonds5

About 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid

3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid (PubChem CID 122067949) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
PubChem CID122067949
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C11H13F3N2O4S/c1-6(2)9(10(17)18)16-21(19,20)7-3-4-8(15-5-7)11(12,13)14/h3-6,9,16H,1-2H3,(H,17,18)
InChIKeyPOHMWENSUXVSQK-UHFFFAOYSA-N
XLogP1.49
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2R)-2-[(5-fluoro-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
CID 79011040
2-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-methylbutanamide
CID 106346146
(2S)-3-methyl-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 61138000
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 15548255

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid (CID 122067949) is 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)c1ccc(C(F)(F)F)nc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid?
The InChIKey is POHMWENSUXVSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-6(2)9(10(17)18)16-21(19,20)7-3-4-8(15-5-7)11(12,13)14/h3-6,9,16H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid?
3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid has a molecular weight of 326.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 122067949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).