1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine

C29H29NO2S — CID 44890527

IUPAC1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine
SMILESO=S(=O)(c1ccccc1)C(c1ccccc1)C(c1cccc2ccccc12)N1CCCCC1
InChIInChI=1S/C29H29NO2S/c31-33(32,25-17-6-2-7-18-25)29(24-14-4-1-5-15-24)28(30-21-10-3-11-22-30)27-20-12-16-23-13-8-9-19-26(23)27/h1-2,4-9,12-20,28-29H,3,10-11,21-22H2
InChIKeyZVOPOICNXFZVDU-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.58
Rot. Bonds6

About 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine

1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine (PubChem CID 44890527) has the molecular formula C29H29NO2S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine
PubChem CID44890527
Molecular FormulaC29H29NO2S
Molecular Weight455.62 g/mol
Exact Mass455.19
IUPAC Name1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine
SMILESO=S(=O)(c1ccccc1)C(c1ccccc1)C(c1cccc2ccccc12)N1CCCCC1
InChIInChI=1S/C29H29NO2S/c31-33(32,25-17-6-2-7-18-25)29(24-14-4-1-5-15-24)28(30-21-10-3-11-22-30)27-20-12-16-23-13-8-9-19-26(23)27/h1-2,4-9,12-20,28-29H,3,10-11,21-22H2
InChIKeyZVOPOICNXFZVDU-UHFFFAOYSA-N
XLogP6.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine?
The IUPAC name of 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine (CID 44890527) is 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine is O=S(=O)(c1ccccc1)C(c1ccccc1)C(c1cccc2ccccc12)N1CCCCC1.
What is the InChIKey of 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine?
The InChIKey is ZVOPOICNXFZVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2S/c31-33(32,25-17-6-2-7-18-25)29(24-14-4-1-5-15-24)28(30-21-10-3-11-22-30)27-20-12-16-23-13-8-9-19-26(23)27/h1-2,4-9,12-20,28-29H,3,10-11,21-22H2.
What are the key properties of 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine?
1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine has a molecular weight of 455.62 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine is sourced from PubChem (CID 44890527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).