1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine

C25H34N2O3S — CID 91906242

IUPAC1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(OC3CCN(Cc4ccccc4)CC3)CC2)cc1C
InChIInChI=1S/C25H34N2O3S/c1-20-8-9-25(18-21(20)2)31(28,29)27-16-12-24(13-17-27)30-23-10-14-26(15-11-23)19-22-6-4-3-5-7-22/h3-9,18,23-24H,10-17,19H2,1-2H3
InChIKeyYPXIIRHHVVSMON-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.14
Rot. Bonds6

About 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine

1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine (PubChem CID 91906242) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine.

Molecular Properties

Compound Name1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine
PubChem CID91906242
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(OC3CCN(Cc4ccccc4)CC3)CC2)cc1C
InChIInChI=1S/C25H34N2O3S/c1-20-8-9-25(18-21(20)2)31(28,29)27-16-12-24(13-17-27)30-23-10-14-26(15-11-23)19-22-6-4-3-5-7-22/h3-9,18,23-24H,10-17,19H2,1-2H3
InChIKeyYPXIIRHHVVSMON-UHFFFAOYSA-N
XLogP4.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine?
The IUPAC name of 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine (CID 91906242) is 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine.
What is the SMILES notation for 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine?
The canonical SMILES for 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine is Cc1ccc(S(=O)(=O)N2CCC(OC3CCN(Cc4ccccc4)CC3)CC2)cc1C.
What is the InChIKey of 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine?
The InChIKey is YPXIIRHHVVSMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-20-8-9-25(18-21(20)2)31(28,29)27-16-12-24(13-17-27)30-23-10-14-26(15-11-23)19-22-6-4-3-5-7-22/h3-9,18,23-24H,10-17,19H2,1-2H3.
What are the key properties of 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine?
1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine has a molecular weight of 442.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxypiperidine is sourced from PubChem (CID 91906242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).