3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one

C22H33NO4S — CID 58143883

IUPAC3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one
SMILESCC(C)CC(=O)c1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)C)CC2)cc1
InChIInChI=1S/C22H33NO4S/c1-16(2)13-21(24)20-7-5-18(6-8-20)14-22(25)23-11-9-19(10-12-23)15-28(26,27)17(3)4/h5-8,16-17,19H,9-15H2,1-4H3
InChIKeyFEKCQARQFZHYPH-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.52
Rot. Bonds8

About 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one

3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one (PubChem CID 58143883) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one
PubChem CID58143883
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one
SMILESCC(C)CC(=O)c1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)C)CC2)cc1
InChIInChI=1S/C22H33NO4S/c1-16(2)13-21(24)20-7-5-18(6-8-20)14-22(25)23-11-9-19(10-12-23)15-28(26,27)17(3)4/h5-8,16-17,19H,9-15H2,1-4H3
InChIKeyFEKCQARQFZHYPH-UHFFFAOYSA-N
XLogP3.52
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(methylsulfonylmethyl)-N-(2-phenylethyl)benzamide
CID 24237830
4-[(benzylsulfonyl)methyl]-N,N-diethylbenzamide
CID 2976684
(4-{[(4-Methylphenyl)sulfonyl]methyl}phenyl)(4-methylpiperidino)methanone
CID 2976785
1-Propanone, 1-(4-(ethylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053166
1-Propanone, 1-(4-(butylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053174
{4-[(Benzylsulfonyl)methyl]phenyl}(piperidino)methanone
CID 2978074
[4-(Benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 2988913
2-Methylpiperidyl 4-{[benzylsulfonyl]methyl}phenyl ketone
CID 2991086
(3-Methylpiperidin-1-yl)-[3-(methylsulfonylmethyl)phenyl]methanone
CID 45796006
2-(3-Benzoylphenyl)-1-thiomorpholin-4-ylpropan-1-one
CID 127026011
2-[4-(2-Methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one
CID 127036945
2-[4-(4-Methylsulfonylpiperazine-1-carbonyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 156022105

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one (CID 58143883) is 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one is CC(C)CC(=O)c1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)C)CC2)cc1.
What is the InChIKey of 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one?
The InChIKey is FEKCQARQFZHYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-16(2)13-21(24)20-7-5-18(6-8-20)14-22(25)23-11-9-19(10-12-23)15-28(26,27)17(3)4/h5-8,16-17,19H,9-15H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one?
3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one has a molecular weight of 407.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one is sourced from PubChem (CID 58143883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).