6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C31H29N3O3S — CID 34883380

About 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 34883380) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• PubChem CID: 34883380
• Molecular Formula: C31H29N3O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.19
• IUPAC Name: 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• SMILES: Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)NS(=O)(=O)c2ccc(C)cc2)CCCC3)cc1
• InChI: InChI=1S/C31H29N3O3S/c1-21-11-15-24(16-12-21)28-26-10-6-7-19-33-27(23-8-4-3-5-9-23)20-34(31(26)33)29(28)30(35)32-38(36,37)25-17-13-22(2)14-18-25/h3-5,8-9,11-18,20H,6-7,10,19H2,1-2H3,(H,32,35)
• InChIKey: FUMYDGFARKVXFR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 72.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The IUPAC name of 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 34883380) is 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

What is the SMILES notation for 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The canonical SMILES for 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)NS(=O)(=O)c2ccc(C)cc2)CCCC3)cc1.

What is the InChIKey of 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The InChIKey is FUMYDGFARKVXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-21-11-15-24(16-12-21)28-26-10-6-7-19-33-27(23-8-4-3-5-9-23)20-34(31(26)33)29(28)30(35)32-38(36,37)25-17-13-22(2)14-18-25/h3-5,8-9,11-18,20H,6-7,10,19H2,1-2H3,(H,32,35).

What are the key properties of 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 34883380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).