(4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone

C21H32N2O3S — CID 3245774

IUPAC(4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone
SMILESCCCS(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H32N2O3S/c1-2-16-27(25,26)23-14-10-20(11-15-23)21(24)22-12-8-19(9-13-22)17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3
InChIKeyNDXNKKPUFGZOME-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.92
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone

(4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone (PubChem CID 3245774) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone
PubChem CID3245774
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name(4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone
SMILESCCCS(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H32N2O3S/c1-2-16-27(25,26)23-14-10-20(11-15-23)21(24)22-12-8-19(9-13-22)17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3
InChIKeyNDXNKKPUFGZOME-UHFFFAOYSA-N
XLogP2.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone (CID 3245774) is (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone is CCCS(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone?
The InChIKey is NDXNKKPUFGZOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-2-16-27(25,26)23-14-10-20(11-15-23)21(24)22-12-8-19(9-13-22)17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone?
(4-benzylpiperidin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone has a molecular weight of 392.57 g/mol, XLogP of 2.92, 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-propylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 3245774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).