3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one

C16H23NO3S — CID 7339220

IUPAC3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCCCN1C(=O)CCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-14-7-5-6-11-17(14)16(18)10-12-21(19,20)13-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3/t14-/m1/s1
InChIKeyVNWAFXIDOHFGSN-CQSZACIVSA-N
MW309.43 g/mol
LogP2.39
Rot. Bonds5

About 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one

3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one (PubChem CID 7339220) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
PubChem CID7339220
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCCCN1C(=O)CCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-14-7-5-6-11-17(14)16(18)10-12-21(19,20)13-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3/t14-/m1/s1
InChIKeyVNWAFXIDOHFGSN-CQSZACIVSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 2230236
1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
CID 55687508
N-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2-phenylmethoxyacetamide
CID 95286453
3-(2-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 78785123
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
3-benzylsulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2228001
2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110953802
2-(2-ethoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 134503396
1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
CID 97317052
2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 12878832
(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one (CID 7339220) is 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one is C[C@@H]1CCCCN1C(=O)CCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one?
The InChIKey is VNWAFXIDOHFGSN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-14-7-5-6-11-17(14)16(18)10-12-21(19,20)13-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3/t14-/m1/s1.
What are the key properties of 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one?
3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 7339220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).