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

C16H23NO3S — CID 2230236

IUPAC3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C16H23NO3S/c1-14-6-5-10-17(12-14)16(18)9-11-21(19,20)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/t14-/m0/s1
InChIKeyNDMBVDABJIJNFM-AWEZNQCLSA-N
MW309.43 g/mol
LogP2.25
Rot. Bonds5

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

3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 2230236) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID2230236
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C16H23NO3S/c1-14-6-5-10-17(12-14)16(18)9-11-21(19,20)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/t14-/m0/s1
InChIKeyNDMBVDABJIJNFM-AWEZNQCLSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 7339220
3-benzylsulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2228001
2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 58395167
3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032883
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
(3S)-N-[2-(benzylsulfamoyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 124625875
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (CID 2230236) is 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is C[C@H]1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is NDMBVDABJIJNFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-14-6-5-10-17(12-14)16(18)9-11-21(19,20)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/t14-/m0/s1.
What are the key properties of 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 2230236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).