1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine

C23H31NO2S — CID 21048816

IUPAC1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine
SMILESCC(C)(CCCN1CCCC(c2ccccc2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31NO2S/c1-23(2,27(25,26)22-14-7-4-8-15-22)16-10-18-24-17-9-13-21(19-24)20-11-5-3-6-12-20/h3-8,11-12,14-15,21H,9-10,13,16-19H2,1-2H3
InChIKeyOSLJYKCMMISVMB-UHFFFAOYSA-N
MW385.57 g/mol
LogP4.90
Rot. Bonds7

About 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine

1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine (PubChem CID 21048816) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine
PubChem CID21048816
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC Name1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine
SMILESCC(C)(CCCN1CCCC(c2ccccc2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31NO2S/c1-23(2,27(25,26)22-14-7-4-8-15-22)16-10-18-24-17-9-13-21(19-24)20-11-5-3-6-12-20/h3-8,11-12,14-15,21H,9-10,13,16-19H2,1-2H3
InChIKeyOSLJYKCMMISVMB-UHFFFAOYSA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Metixene
CID 4167
Pridopidine
CID 9795739
Osu-6162
CID 9795741
Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-, hydrochloride, hydrate (1:1:1)
CID 71177
Metixene Hydrochloride
CID 64722
1-Benzyl-4-[3-(methylsulfonyl)phenyl]piperidine
CID 22397829
Piperidine, 3-[3-(methylsulfonyl)phenyl]-1-propyl-, hydrochloride (1:1), (3S)-
CID 9836644
Ordopidine
CID 11701939
1-(2,4-Difluorophenethyl)-4-(phenylsulfonyl)piperidine
CID 9885465
1-(2,4-Difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine
CID 10861900
1-(2,4-Difluorophenethyl)-4-fluoro-4-(4-fluorophenylsulfonyl)piperidine
CID 11418182
(R)-1-[2-(4'-Ethanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24900017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine?
The IUPAC name of 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine (CID 21048816) is 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine?
The canonical SMILES for 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine is CC(C)(CCCN1CCCC(c2ccccc2)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine?
The InChIKey is OSLJYKCMMISVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-23(2,27(25,26)22-14-7-4-8-15-22)16-10-18-24-17-9-13-21(19-24)20-11-5-3-6-12-20/h3-8,11-12,14-15,21H,9-10,13,16-19H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine?
1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine has a molecular weight of 385.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-phenylpiperidine is sourced from PubChem (CID 21048816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).