1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one

C17H25NO3S — CID 10358848

IUPAC1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one
SMILESCC[C@H]([C@H](C)CS(=O)(=O)c1ccccc1)N1CCC(=O)CC1
InChIInChI=1S/C17H25NO3S/c1-3-17(18-11-9-15(19)10-12-18)14(2)13-22(20,21)16-7-5-4-6-8-16/h4-8,14,17H,3,9-13H2,1-2H3/t14-,17-/m1/s1
InChIKeySLCMOEXOGATRID-RHSMWYFYSA-N
MW323.46 g/mol
LogP2.54
Rot. Bonds6

About 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one

1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one (PubChem CID 10358848) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one
PubChem CID10358848
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one
SMILESCC[C@H]([C@H](C)CS(=O)(=O)c1ccccc1)N1CCC(=O)CC1
InChIInChI=1S/C17H25NO3S/c1-3-17(18-11-9-15(19)10-12-18)14(2)13-22(20,21)16-7-5-4-6-8-16/h4-8,14,17H,3,9-13H2,1-2H3/t14-,17-/m1/s1
InChIKeySLCMOEXOGATRID-RHSMWYFYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(Benzenesulfonyl)ethyl]-3-methylpiperidine
CID 2818768
3-(Benzenesulfonyl)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 6459212
1-(2-Benzenesulfonyl-1-methyl-ethyl)-piperidine
CID 574429
[(2-Piperidylpropyl)sulfonyl]benzene, chloride
CID 2916835
1-(3,5-Dimethylpiperidin-1-yl)-2-(phenylsulfonyl)ethanone
CID 4434364
1-[2-[(1R,2R)-2-(benzenesulfonyl)cyclopropyl]ethyl]piperidine
CID 138979089
3-(3,5-Dimethylpiperidino)-4-[(4-fluorophenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897900
1-[4-(Benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110661945
4-[2-(4-Fluorophenyl)sulfonylethyl]-1-propan-2-ylpiperidine
CID 18342645
1-Tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine
CID 18342646
1-Benzenesulfonyl-2,5-dimethyl-piperidin-4-one
CID 555253
Rel-(3R,5S)-1-[(3S,4R)-1,1-dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-3,5-dimethylpiperidine
CID 20897773

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one?
The IUPAC name of 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one (CID 10358848) is 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one.
What is the SMILES notation for 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one?
The canonical SMILES for 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one is CC[C@H]([C@H](C)CS(=O)(=O)c1ccccc1)N1CCC(=O)CC1.
What is the InChIKey of 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one?
The InChIKey is SLCMOEXOGATRID-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-17(18-11-9-15(19)10-12-18)14(2)13-22(20,21)16-7-5-4-6-8-16/h4-8,14,17H,3,9-13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one?
1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one has a molecular weight of 323.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one is sourced from PubChem (CID 10358848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).