3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide

C28H29F3N2O2S — CID 166755880

IUPAC3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide
SMILESO=S(=O)(NCc1ccc(C(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C28H29F3N2O2S/c29-28(30,31)24-15-11-20(12-16-24)18-32-36(34,35)33-17-5-8-23(19-33)27-25-9-3-1-6-21(25)13-14-22-7-2-4-10-26(22)27/h1-4,6-7,9-12,15-16,23,27,32H,5,8,13-14,17-19H2
InChIKeyJSICUKUCZMXMFW-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.68
Rot. Bonds5

About 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide

3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide (PubChem CID 166755880) has the molecular formula C28H29F3N2O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide
PubChem CID166755880
Molecular FormulaC28H29F3N2O2S
Molecular Weight514.61 g/mol
Exact Mass514.19
IUPAC Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide
SMILESO=S(=O)(NCc1ccc(C(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C28H29F3N2O2S/c29-28(30,31)24-15-11-20(12-16-24)18-32-36(34,35)33-17-5-8-23(19-33)27-25-9-3-1-6-21(25)13-14-22-7-2-4-10-26(22)27/h1-4,6-7,9-12,15-16,23,27,32H,5,8,13-14,17-19H2
InChIKeyJSICUKUCZMXMFW-UHFFFAOYSA-N
XLogP5.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide?
The IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide (CID 166755880) is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide.
What is the SMILES notation for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide?
The canonical SMILES for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide is O=S(=O)(NCc1ccc(C(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide?
The InChIKey is JSICUKUCZMXMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2S/c29-28(30,31)24-15-11-20(12-16-24)18-32-36(34,35)33-17-5-8-23(19-33)27-25-9-3-1-6-21(25)13-14-22-7-2-4-10-26(22)27/h1-4,6-7,9-12,15-16,23,27,32H,5,8,13-14,17-19H2.
What are the key properties of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide?
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide has a molecular weight of 514.61 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide is sourced from PubChem (CID 166755880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).