(2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine

C22H29NO2S — CID 158911284

IUPAC(2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine
SMILESCCCCN1C[C@H](c2ccccc2)CC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H29NO2S/c1-2-3-16-23-17-20(19-10-6-4-7-11-19)14-15-21(23)18-26(24,25)22-12-8-5-9-13-22/h4-13,20-21H,2-3,14-18H2,1H3/t20-,21-/m1/s1
InChIKeyJGRKCZQBCMTIBV-NHCUHLMSSA-N
MW371.55 g/mol
LogP4.51
Rot. Bonds7

About (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine

(2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine (PubChem CID 158911284) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine.

Molecular Properties

Compound Name(2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine
PubChem CID158911284
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine
SMILESCCCCN1C[C@H](c2ccccc2)CC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H29NO2S/c1-2-3-16-23-17-20(19-10-6-4-7-11-19)14-15-21(23)18-26(24,25)22-12-8-5-9-13-22/h4-13,20-21H,2-3,14-18H2,1H3/t20-,21-/m1/s1
InChIKeyJGRKCZQBCMTIBV-NHCUHLMSSA-N
XLogP4.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine?
The IUPAC name of (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine (CID 158911284) is (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine.
What is the SMILES notation for (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine?
The canonical SMILES for (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine is CCCCN1C[C@H](c2ccccc2)CC[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine?
The InChIKey is JGRKCZQBCMTIBV-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-2-3-16-23-17-20(19-10-6-4-7-11-19)14-15-21(23)18-26(24,25)22-12-8-5-9-13-22/h4-13,20-21H,2-3,14-18H2,1H3/t20-,21-/m1/s1.
What are the key properties of (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine?
(2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine has a molecular weight of 371.55 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine is sourced from PubChem (CID 158911284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).