5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C25H25NO3S — CID 44825917

IUPAC5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1ccc(-c2ccc3c(c2)C2CC3CCN2S(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C25H25NO3S/c1-17-5-3-4-6-25(17)30(27,28)26-14-13-20-16-24(26)23-15-19(9-12-22(20)23)18-7-10-21(29-2)11-8-18/h3-12,15,20,24H,13-14,16H2,1-2H3
InChIKeyFAGXYHJDLFIJSU-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.29
Rot. Bonds4

About 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 44825917) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID44825917
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1ccc(-c2ccc3c(c2)C2CC3CCN2S(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C25H25NO3S/c1-17-5-3-4-6-25(17)30(27,28)26-14-13-20-16-24(26)23-15-19(9-12-22(20)23)18-7-10-21(29-2)11-8-18/h3-12,15,20,24H,13-14,16H2,1-2H3
InChIKeyFAGXYHJDLFIJSU-UHFFFAOYSA-N
XLogP5.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 44825917) is 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is COc1ccc(-c2ccc3c(c2)C2CC3CCN2S(=O)(=O)c2ccccc2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is FAGXYHJDLFIJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-17-5-3-4-6-25(17)30(27,28)26-14-13-20-16-24(26)23-15-19(9-12-22(20)23)18-7-10-21(29-2)11-8-18/h3-12,15,20,24H,13-14,16H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 419.55 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-9-(2-methylphenyl)sulfonyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 44825917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).