1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone

C23H29NO3S — CID 55466903

IUPAC1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO3S/c25-23(19-28(26,27)17-7-12-20-8-3-1-4-9-20)24-15-13-22(14-16-24)18-21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2
InChIKeyMGWXMZIHCJRBOJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.52
Rot. Bonds8

About 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone

1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone (PubChem CID 55466903) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
PubChem CID55466903
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO3S/c25-23(19-28(26,27)17-7-12-20-8-3-1-4-9-20)24-15-13-22(14-16-24)18-21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2
InChIKeyMGWXMZIHCJRBOJ-UHFFFAOYSA-N
XLogP3.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119485534
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 78852439
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
3-(4-benzylpiperidin-1-yl)-3-oxo-N-(3-phenylpropyl)propanamide
CID 108951179
N-[(1-acetylpiperidin-4-yl)methyl]-3-phenylpropane-1-sulfonamide
CID 110736247
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
CID 55687508
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687640
1-(4-benzylpiperidin-1-yl)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]ethanone
CID 78852565

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone (CID 55466903) is 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone is O=C(CS(=O)(=O)CCCc1ccccc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone?
The InChIKey is MGWXMZIHCJRBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c25-23(19-28(26,27)17-7-12-20-8-3-1-4-9-20)24-15-13-22(14-16-24)18-21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone?
1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone has a molecular weight of 399.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone is sourced from PubChem (CID 55466903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).