1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine

C18H24N2O2S — CID 2822484

IUPAC1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine
SMILESCc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1
InChIInChI=1S/C18H24N2O2S/c1-16-4-6-18(7-5-16)23(21,22)15-14-19-12-8-17(9-13-19)20-10-2-3-11-20/h2-7,10-11,17H,8-9,12-15H2,1H3
InChIKeyRGPQMRHAHORREI-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.91
Rot. Bonds5

About 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine

1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine (PubChem CID 2822484) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine
PubChem CID2822484
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine
SMILESCc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1
InChIInChI=1S/C18H24N2O2S/c1-16-4-6-18(7-5-16)23(21,22)15-14-19-12-8-17(9-13-19)20-10-2-3-11-20/h2-7,10-11,17H,8-9,12-15H2,1H3
InChIKeyRGPQMRHAHORREI-UHFFFAOYSA-N
XLogP2.91
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine (CID 2822484) is 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine is Cc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine?
The InChIKey is RGPQMRHAHORREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-16-4-6-18(7-5-16)23(21,22)15-14-19-12-8-17(9-13-19)20-10-2-3-11-20/h2-7,10-11,17H,8-9,12-15H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine?
1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine has a molecular weight of 332.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfonylethyl]-4-pyrrol-1-ylpiperidine is sourced from PubChem (CID 2822484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).