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

C12H14F3NO4S2 — CID 3485177

IUPAC4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO4S2/c1-21-6-5-10(11(17)18)16-22(19,20)9-4-2-3-8(7-9)12(13,14)15/h2-4,7,10,16H,5-6H2,1H3,(H,17,18)
InChIKeyBGORJJLXLJKFMJ-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.19
Rot. Bonds7

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

4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 3485177) has the molecular formula C12H14F3NO4S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID3485177
Molecular FormulaC12H14F3NO4S2
Molecular Weight357.38 g/mol
Exact Mass357.03
IUPAC Name4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO4S2/c1-21-6-5-10(11(17)18)16-22(19,20)9-4-2-3-8(7-9)12(13,14)15/h2-4,7,10,16H,5-6H2,1H3,(H,17,18)
InChIKeyBGORJJLXLJKFMJ-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3856640
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
CID 2736110
(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 92656215
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 3485177) is 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is CSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is BGORJJLXLJKFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S2/c1-21-6-5-10(11(17)18)16-22(19,20)9-4-2-3-8(7-9)12(13,14)15/h2-4,7,10,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 357.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 3485177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).