4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide

C24H24N6O4S — CID 16626057

About 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide

4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide (PubChem CID 16626057) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
• PubChem CID: 16626057
• Molecular Formula: C24H24N6O4S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.16
• IUPAC Name: 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n(-c5ccc(S(N)(=O)=O)cc5)c(C)c(C)n34)n(C)c2=O)c1
• InChI: InChI=1S/C24H24N6O4S/c1-14-6-5-7-17(12-14)13-28-22(31)20-21(27(4)24(28)32)26-23-29(15(2)16(3)30(20)23)18-8-10-19(11-9-18)35(25,33)34/h5-12H,13H2,1-4H3,(H2,25,33,34)
• InChIKey: WJQAUJDEPGXTEG-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 126.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

The IUPAC name of 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide (CID 16626057) is 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

The canonical SMILES for 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide is Cc1cccc(Cn2c(=O)c3c(nc4n(-c5ccc(S(N)(=O)=O)cc5)c(C)c(C)n34)n(C)c2=O)c1.

What is the InChIKey of 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

The InChIKey is WJQAUJDEPGXTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-14-6-5-7-17(12-14)13-28-22(31)20-21(27(4)24(28)32)26-23-29(15(2)16(3)30(20)23)18-8-10-19(11-9-18)35(25,33)34/h5-12H,13H2,1-4H3,(H2,25,33,34).

What are the key properties of 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 16626057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).