1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine

C20H21NO2S — CID 3051272

IUPAC1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine
SMILESO=S(=O)(C1c2ccccc2C=Cc2ccccc21)N1CCCCC1
InChIInChI=1S/C20H21NO2S/c22-24(23,21-14-6-1-7-15-21)20-18-10-4-2-8-16(18)12-13-17-9-3-5-11-19(17)20/h2-5,8-13,20H,1,6-7,14-15H2
InChIKeyRLYILTKOLIGJEA-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.08
Rot. Bonds2

About 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine

1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine (PubChem CID 3051272) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine.

Molecular Properties

Compound Name1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine
PubChem CID3051272
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine
SMILESO=S(=O)(C1c2ccccc2C=Cc2ccccc21)N1CCCCC1
InChIInChI=1S/C20H21NO2S/c22-24(23,21-14-6-1-7-15-21)20-18-10-4-2-8-16(18)12-13-17-9-3-5-11-19(17)20/h2-5,8-13,20H,1,6-7,14-15H2
InChIKeyRLYILTKOLIGJEA-UHFFFAOYSA-N
XLogP4.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine?
The IUPAC name of 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine (CID 3051272) is 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine.
What is the SMILES notation for 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine?
The canonical SMILES for 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine is O=S(=O)(C1c2ccccc2C=Cc2ccccc21)N1CCCCC1.
What is the InChIKey of 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine?
The InChIKey is RLYILTKOLIGJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-24(23,21-14-6-1-7-15-21)20-18-10-4-2-8-16(18)12-13-17-9-3-5-11-19(17)20/h2-5,8-13,20H,1,6-7,14-15H2.
What are the key properties of 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine?
1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine has a molecular weight of 339.46 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine is sourced from PubChem (CID 3051272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).