1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine

C20H25NO2S — CID 2941486

IUPAC1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine
SMILESCc1ccc(S(=O)(=O)CC(c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C20H25NO2S/c1-17-10-12-19(13-11-17)24(22,23)16-20(18-8-4-2-5-9-18)21-14-6-3-7-15-21/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3
InChIKeyKRUSBQSUJNVPSL-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.00
Rot. Bonds5

About 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine

1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine (PubChem CID 2941486) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine
PubChem CID2941486
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine
SMILESCc1ccc(S(=O)(=O)CC(c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C20H25NO2S/c1-17-10-12-19(13-11-17)24(22,23)16-20(18-8-4-2-5-9-18)21-14-6-3-7-15-21/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3
InChIKeyKRUSBQSUJNVPSL-UHFFFAOYSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine (CID 2941486) is 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine is Cc1ccc(S(=O)(=O)CC(c2ccccc2)N2CCCCC2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine?
The InChIKey is KRUSBQSUJNVPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-17-10-12-19(13-11-17)24(22,23)16-20(18-8-4-2-5-9-18)21-14-6-3-7-15-21/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine?
1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine has a molecular weight of 343.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine is sourced from PubChem (CID 2941486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).