2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine

C26H27N5O3S — CID 67362782

About 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine

2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine (PubChem CID 67362782) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine
• PubChem CID: 67362782
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine
• SMILES: COc1ccc(-c2nc(CCN(C)C)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H27N5O3S/c1-18-5-11-21(12-6-18)35(32,33)30-16-13-22-26(30)27-17-23-25(19-7-9-20(34-4)10-8-19)28-24(31(22)23)14-15-29(2)3/h5-13,16-17H,14-15H2,1-4H3
• InChIKey: KOSPEQVWVYBPGW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 81.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine (CID 67362782) is 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine is COc1ccc(-c2nc(CCN(C)C)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine?

The InChIKey is KOSPEQVWVYBPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-18-5-11-21(12-6-18)35(32,33)30-16-13-22-26(30)27-17-23-25(19-7-9-20(34-4)10-8-19)28-24(31(22)23)14-15-29(2)3/h5-13,16-17H,14-15H2,1-4H3.

What are the key properties of 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine?

2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine has a molecular weight of 489.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 67362782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).