1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone

C20H23NO3S — CID 53384231

IUPAC1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H23NO3S/c1-15-8-11-19(12-9-15)25(23,24)21-14-18(16(2)22)10-13-20(21)17-6-4-3-5-7-17/h3-9,11-12,18,20H,10,13-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyCDVIECWWKUMLHU-ICSRJNTNSA-N
MW357.48 g/mol
LogP3.73
Rot. Bonds4

About 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone

1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone (PubChem CID 53384231) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
PubChem CID53384231
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H23NO3S/c1-15-8-11-19(12-9-15)25(23,24)21-14-18(16(2)22)10-13-20(21)17-6-4-3-5-7-17/h3-9,11-12,18,20H,10,13-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyCDVIECWWKUMLHU-ICSRJNTNSA-N
XLogP3.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
2-(1-Benzyl-piperidin-4-yl)-1-(4-methanesulfonyl-phenyl)-ethanone
CID 9976497
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
(2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359272
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
(2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359281
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 46904370

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone (CID 53384231) is 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone is CC(=O)[C@H]1CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone?
The InChIKey is CDVIECWWKUMLHU-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15-8-11-19(12-9-15)25(23,24)21-14-18(16(2)22)10-13-20(21)17-6-4-3-5-7-17/h3-9,11-12,18,20H,10,13-14H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone?
1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone is sourced from PubChem (CID 53384231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).