methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate

C28H22F3NO4S — CID 162401608

IUPACmethyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CC2=CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C(F)(F)F)cc3C=C21
InChIInChI=1S/C28H22F3NO4S/c1-18-8-11-23(12-9-18)37(34,35)32-17-20-16-27(26(33)36-2,21-6-4-3-5-7-21)24(20)15-19-14-22(28(29,30)31)10-13-25(19)32/h3-15,17H,16H2,1-2H3
InChIKeyJQEZBQYWDGTFLF-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.00
Rot. Bonds4

About methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate

methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate (PubChem CID 162401608) has the molecular formula C28H22F3NO4S and a molecular weight of 525.55 g/mol. Its IUPAC name is methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate
PubChem CID162401608
Molecular FormulaC28H22F3NO4S
Molecular Weight525.55 g/mol
Exact Mass525.12
IUPAC Namemethyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CC2=CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C(F)(F)F)cc3C=C21
InChIInChI=1S/C28H22F3NO4S/c1-18-8-11-23(12-9-18)37(34,35)32-17-20-16-27(26(33)36-2,21-6-4-3-5-7-21)24(20)15-19-14-22(28(29,30)31)10-13-25(19)32/h3-15,17H,16H2,1-2H3
InChIKeyJQEZBQYWDGTFLF-UHFFFAOYSA-N
XLogP6.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate?
The IUPAC name of methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate (CID 162401608) is methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate.
What is the SMILES notation for methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate?
The canonical SMILES for methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate is COC(=O)C1(c2ccccc2)CC2=CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C(F)(F)F)cc3C=C21.
What is the InChIKey of methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate?
The InChIKey is JQEZBQYWDGTFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO4S/c1-18-8-11-23(12-9-18)37(34,35)32-17-20-16-27(26(33)36-2,21-6-4-3-5-7-21)24(20)15-19-14-22(28(29,30)31)10-13-25(19)32/h3-15,17H,16H2,1-2H3.
What are the key properties of methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate?
methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate has a molecular weight of 525.55 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate is sourced from PubChem (CID 162401608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).