1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one

C15H21NO3S2 — CID 71805677

IUPAC1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCSc2ccccc2)CC1
InChIInChI=1S/C15H21NO3S2/c1-21(18,19)14-7-10-16(11-8-14)15(17)9-12-20-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyGLKOARGGZJKEIC-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.20
Rot. Bonds5

About 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one

1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one (PubChem CID 71805677) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one
PubChem CID71805677
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCSc2ccccc2)CC1
InChIInChI=1S/C15H21NO3S2/c1-21(18,19)14-7-10-16(11-8-14)15(17)9-12-20-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyGLKOARGGZJKEIC-UHFFFAOYSA-N
XLogP2.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
3-(4-Fluorophenyl)sulfonyl-1-morpholin-4-ylpropan-1-one
CID 588543
2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
4-[2-(Phenylsulfonyl)ethyl]thiomorpholine
CID 2818766
1-[2-(Benzenesulfonyl)ethyl]-3-methylpiperidine
CID 2818768
3-(4-Morpholinyl)-3-oxopropyl phenyl sulfone
CID 772989
1-(Azepan-1-yl)-2-(benzenesulfonyl)ethanone
CID 851316
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 18105480
[1-(Benzenesulfonyl)cyclopent-3-en-1-yl]-piperidin-1-ylmethanone
CID 24816513
2-(4-(Methylsulfonyl)phenyl)-3-propyl-1,3-thiazinan-4-one
CID 54582153
3-Butyl-2-(4-(methylsulfonyl)phenyl)-1,3-thiazinan-4-one
CID 54583106
2-(4-(Methylsulfonyl)phenyl)-3-pentyl-1,3-thiazinan-4-one
CID 54586995

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one (CID 71805677) is 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one is CS(=O)(=O)C1CCN(C(=O)CCSc2ccccc2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one?
The InChIKey is GLKOARGGZJKEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-21(18,19)14-7-10-16(11-8-14)15(17)9-12-20-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one?
1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one has a molecular weight of 327.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperidin-1-yl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 71805677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).