3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one

C16H23NO3S — CID 6488979

IUPAC3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCCN1C(=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
InChIKeyVNWAFXIDOHFGSN-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.39
Rot. Bonds5

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

3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one (PubChem CID 6488979) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one
PubChem CID6488979
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCCN1C(=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
InChIKeyVNWAFXIDOHFGSN-UHFFFAOYSA-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

2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
3-(benzylsulfonyl)-N-(2-phenylethyl)propanamide
CID 2228178
1-(3-Benzylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 6463287
N-methyl-1-[3-(methylthio)propanoyl]-N-(2-phenylethyl)piperidin-3-amine
CID 23723498
N-cyclohexyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759090
N-benzyl-N-ethyl-2-(phenylsulfonyl)acetamide
CID 2984897
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
2-(benzylsulfonyl)-N,N-diisobutylacetamide
CID 2218678
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-fluorobenzyl)-3-methylbutanamide
CID 2986788
2-Methyl-1-({1-[(4-methylphenyl)sulfonyl]cyclopropyl}carbonyl)piperidine
CID 3238472
1-Cyclohexyl-4-({1-[(4-methylphenyl)sulfonyl]cyclopropyl}carbonyl)piperazine
CID 3242304

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one (CID 6488979) is 3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one is CC1CCCCN1C(=O)CCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one?
The InChIKey is VNWAFXIDOHFGSN-UHFFFAOYSA-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.
What are the key properties of 3-benzylsulfonyl-1-(2-methylpiperidin-1-yl)propan-1-one?
3-benzylsulfonyl-1-(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-(2-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 6488979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).