3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H24N2O3S — CID 22584753

About 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 22584753) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 22584753
• Molecular Formula: C21H24N2O3S
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.15
• IUPAC Name: 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: CC(C)c1ccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1
• InChI: InChI=1S/C21H24N2O3S/c1-13(2)15-6-8-17(9-7-15)22-27(25,26)18-11-16-5-4-10-23-20(16)19(12-18)14(3)21(23)24/h6-9,11-14,22H,4-5,10H2,1-3H3
• InChIKey: IQLWWGQQKAUXAI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 22584753) is 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CC(C)c1ccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1.

What is the InChIKey of 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is IQLWWGQQKAUXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-13(2)15-6-8-17(9-7-15)22-27(25,26)18-11-16-5-4-10-23-20(16)19(12-18)14(3)21(23)24/h6-9,11-14,22H,4-5,10H2,1-3H3.

What are the key properties of 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 384.50 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 22584753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).