(4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone

C25H32N2O3S — CID 4154453

IUPAC(4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3S/c28-25(26-16-13-22(14-17-26)18-21-8-3-1-4-9-21)24-12-7-15-27(19-24)31(29,30)20-23-10-5-2-6-11-23/h1-6,8-11,22,24H,7,12-20H2
InChIKeyXBHJAHLNBMXZEM-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.71
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone

(4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone (PubChem CID 4154453) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone
PubChem CID4154453
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name(4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3S/c28-25(26-16-13-22(14-17-26)18-21-8-3-1-4-9-21)24-12-7-15-27(19-24)31(29,30)20-23-10-5-2-6-11-23/h1-6,8-11,22,24H,7,12-20H2
InChIKeyXBHJAHLNBMXZEM-UHFFFAOYSA-N
XLogP3.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-phenylethyl)-1-(propylsulfonyl)piperidine-3-carboxamide
CID 4057576
2-(4-Benzyl-1-piperidyl)-2-oxo-1-phenyl-ethanesulfonic acid
CID 124115198
[1-(Phenylsulfonyl)piperidin-3-yl](piperidin-1-yl)methanone
CID 2931939
1-(butylsulfonyl)-N-(2-phenylethyl)-3-piperidinecarboxamide
CID 6473196
(4-Benzylpiperidin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 1082618
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3237443
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3240019
1-(Benzylsulfonyl)-3-(1-piperidinylcarbonyl)piperidine
CID 3242176
4-Benzyl-1-{[1-(propylsulfonyl)piperidin-4-yl]carbonyl}piperidine
CID 3245774
1-ethylsulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 4055939
[1-(4-Methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4522044
N-[2-(3-methylphenyl)ethyl]-1-(propylsulfonyl)piperidine-3-carboxamide
CID 5051644

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone (CID 4154453) is (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone is O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone?
The InChIKey is XBHJAHLNBMXZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c28-25(26-16-13-22(14-17-26)18-21-8-3-1-4-9-21)24-12-7-15-27(19-24)31(29,30)20-23-10-5-2-6-11-23/h1-6,8-11,22,24H,7,12-20H2.
What are the key properties of (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone?
(4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone has a molecular weight of 440.61 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 4154453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).