3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide

C20H22N2O5S — CID 16830297

About 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide

3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide (PubChem CID 16830297) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
• PubChem CID: 16830297
• Molecular Formula: C20H22N2O5S
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.12
• IUPAC Name: 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC
• InChI: InChI=1S/C20H22N2O5S/c1-12-16-10-14(9-13-5-4-8-22(19(13)16)20(12)23)21-28(24,25)15-6-7-17(26-2)18(11-15)27-3/h6-7,9-12,21H,4-5,8H2,1-3H3
• InChIKey: NIVCEOCNQGEBEV-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide?

The IUPAC name of 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide (CID 16830297) is 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide.

What is the SMILES notation for 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide?

The canonical SMILES for 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide?

The InChIKey is NIVCEOCNQGEBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-12-16-10-14(9-13-5-4-8-22(19(13)16)20(12)23)21-28(24,25)15-6-7-17(26-2)18(11-15)27-3/h6-7,9-12,21H,4-5,8H2,1-3H3.

What are the key properties of 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide?

3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide is sourced from PubChem (CID 16830297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).