(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one

C13H17NO3S — CID 160872668

IUPAC(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C13H17NO3S/c1-10-4-6-12(7-5-10)18(16,17)9-11-3-2-8-14-13(11)15/h4-7,11H,2-3,8-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeySLYPHCKJNKPNDG-LLVKDONJSA-N
MW267.35 g/mol
LogP1.29
Rot. Bonds3

About (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one

(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one (PubChem CID 160872668) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
PubChem CID160872668
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C13H17NO3S/c1-10-4-6-12(7-5-10)18(16,17)9-11-3-2-8-14-13(11)15/h4-7,11H,2-3,8-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeySLYPHCKJNKPNDG-LLVKDONJSA-N
XLogP1.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798
(3R)-3-[2-(4-methylphenyl)-2-oxoethyl]piperidin-2-one
CID 159856465
3-[(2,5-dimethylphenyl)methyl]piperidin-2-one
CID 104679078
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-oxoazepan-3-yl)acetamide
CID 119037622
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-[(3R)-2-oxoazepan-3-yl]acetamide
CID 100694064
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
2-[2-(4-methylphenyl)sulfonylethyl]cyclopentan-1-one
CID 79576948
cis-(3R,10R)-3,11-diethyl-10-hydroxy-azacyclotetradecan-2-one
CID 165353092
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
3-[(dimethylamino)methyl]piperidin-2-one
CID 152616281

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one?
The IUPAC name of (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one (CID 160872668) is (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one?
The canonical SMILES for (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one is Cc1ccc(S(=O)(=O)C[C@H]2CCCNC2=O)cc1.
What is the InChIKey of (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one?
The InChIKey is SLYPHCKJNKPNDG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-4-6-12(7-5-10)18(16,17)9-11-3-2-8-14-13(11)15/h4-7,11H,2-3,8-9H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one?
(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one is sourced from PubChem (CID 160872668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).