[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone

C20H23NO2S — CID 95637474

IUPAC[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
SMILESC[S@@](=O)c1ccc(C(=O)N2CCCC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO2S/c1-24(23)19-12-10-17(11-13-19)20(22)21-14-6-5-9-18(21)15-16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14-15H2,1H3/t18-,24+/m0/s1
InChIKeyUJJMSSYVJFLDNC-MHECFPHRSA-N
MW341.48 g/mol
LogP3.66
Rot. Bonds4

About [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone

[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone (PubChem CID 95637474) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
PubChem CID95637474
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
SMILESC[S@@](=O)c1ccc(C(=O)N2CCCC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO2S/c1-24(23)19-12-10-17(11-13-19)20(22)21-14-6-5-9-18(21)15-16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14-15H2,1H3/t18-,24+/m0/s1
InChIKeyUJJMSSYVJFLDNC-MHECFPHRSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
CID 124577139
(2-benzylpyrrolidin-1-yl)-[4-[(dimethylamino)methyl]phenyl]methanone
CID 75402551
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
methyl 2-benzylazepane-1-carboxylate
CID 102314657
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
2-(2-benzylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119183550
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
2-[(4-carbamoylphenyl)methyl]piperidine-1-carboxylic acid;hydrochloride
CID 141153297

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone?
The IUPAC name of [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone (CID 95637474) is [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone.
What is the SMILES notation for [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone?
The canonical SMILES for [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone is C[S@@](=O)c1ccc(C(=O)N2CCCC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone?
The InChIKey is UJJMSSYVJFLDNC-MHECFPHRSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-24(23)19-12-10-17(11-13-19)20(22)21-14-6-5-9-18(21)15-16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14-15H2,1H3/t18-,24+/m0/s1.
What are the key properties of [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone?
[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone has a molecular weight of 341.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone is sourced from PubChem (CID 95637474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).