4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide

C23H24N6O4S — CID 73284124

About 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide

4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide (PubChem CID 73284124) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
• PubChem CID: 73284124
• Molecular Formula: C23H24N6O4S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.16
• IUPAC Name: 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
• SMILES: CC1=CN2C(=NC3C2C(=O)N(CCc2ccccc2)C(=O)N3C)N1c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C23H24N6O4S/c1-15-14-28-19-20(25-22(28)29(15)17-8-10-18(11-9-17)34(24,32)33)26(2)23(31)27(21(19)30)13-12-16-6-4-3-5-7-16/h3-11,14,19-20H,12-13H2,1-2H3,(H2,24,32,33)
• InChIKey: MTQVPZWYBUEHJR-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

The IUPAC name of 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide (CID 73284124) is 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

The canonical SMILES for 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide is CC1=CN2C(=NC3C2C(=O)N(CCc2ccccc2)C(=O)N3C)N1c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

The InChIKey is MTQVPZWYBUEHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-15-14-28-19-20(25-22(28)29(15)17-8-10-18(11-9-17)34(24,32)33)26(2)23(31)27(21(19)30)13-12-16-6-4-3-5-7-16/h3-11,14,19-20H,12-13H2,1-2H3,(H2,24,32,33).

What are the key properties of 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide has a molecular weight of 480.55 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 73284124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).