(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid

C18H23F3N2O5S2 — CID 41187493

IUPAC(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C18H23F3N2O5S2/c1-29-11-8-14(17(25)26)22-16(24)12-6-9-23(10-7-12)30(27,28)15-5-3-2-4-13(15)18(19,20)21/h2-5,12,14H,6-11H2,1H3,(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyIHHKFDVZVLHVRT-AWEZNQCLSA-N
MW468.52 g/mol
LogP2.43
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid (PubChem CID 41187493) has the molecular formula C18H23F3N2O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
PubChem CID41187493
Molecular FormulaC18H23F3N2O5S2
Molecular Weight468.52 g/mol
Exact Mass468.10
IUPAC Name(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C18H23F3N2O5S2/c1-29-11-8-14(17(25)26)22-16(24)12-6-9-23(10-7-12)30(27,28)15-5-3-2-4-13(15)18(19,20)21/h2-5,12,14H,6-11H2,1H3,(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyIHHKFDVZVLHVRT-AWEZNQCLSA-N
XLogP2.43
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 17459265
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 60518129
N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55806126
N-(2,6-diethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26880378
N-(2-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26208452
N-[(2-methylphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27839070
N-(2-hydroxyphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46665454
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24573050
[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 26181530
N-butan-2-yl-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 113002892

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid (CID 41187493) is (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid is CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is IHHKFDVZVLHVRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F3N2O5S2/c1-29-11-8-14(17(25)26)22-16(24)12-6-9-23(10-7-12)30(27,28)15-5-3-2-4-13(15)18(19,20)21/h2-5,12,14H,6-11H2,1H3,(H,22,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 468.52 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 41187493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).