1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine

C25H34N2O2S — CID 138627966

IUPAC1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCc1cc(C)cc(-c2cccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)c2)c1
InChIInChI=1S/C25H34N2O2S/c1-19-7-11-26(12-8-19)24-9-13-27(14-10-24)30(28,29)25-6-4-5-22(18-25)23-16-20(2)15-21(3)17-23/h4-6,15-19,24H,7-14H2,1-3H3
InChIKeyBRAMCRBGCGWTGK-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.86
Rot. Bonds4

About 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine

1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine (PubChem CID 138627966) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
PubChem CID138627966
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCc1cc(C)cc(-c2cccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)c2)c1
InChIInChI=1S/C25H34N2O2S/c1-19-7-11-26(12-8-19)24-9-13-27(14-10-24)30(28,29)25-6-4-5-22(18-25)23-16-20(2)15-21(3)17-23/h4-6,15-19,24H,7-14H2,1-3H3
InChIKeyBRAMCRBGCGWTGK-UHFFFAOYSA-N
XLogP4.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine (CID 138627966) is 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine is Cc1cc(C)cc(-c2cccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)c2)c1.
What is the InChIKey of 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The InChIKey is BRAMCRBGCGWTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-19-7-11-26(12-8-19)24-9-13-27(14-10-24)30(28,29)25-6-4-5-22(18-25)23-16-20(2)15-21(3)17-23/h4-6,15-19,24H,7-14H2,1-3H3.
What are the key properties of 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine has a molecular weight of 426.63 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3,5-dimethylphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 138627966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).