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

C24H26N6O4S — CID 73284127

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

4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide (PubChem CID 73284127) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
• PubChem CID: 73284127
• Molecular Formula: C24H26N6O4S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.17
• IUPAC Name: 4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
• SMILES: CC1=CN2C(=NC3C2C(=O)N(CCCc2ccccc2)C(=O)N3C)N1c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C24H26N6O4S/c1-16-15-29-20-21(26-23(29)30(16)18-10-12-19(13-11-18)35(25,33)34)27(2)24(32)28(22(20)31)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,15,20-21H,6,9,14H2,1-2H3,(H2,25,33,34)
• InChIKey: QCZQAWOIGYBVHG-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	1.91
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-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide?

The IUPAC name of 4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide (CID 73284127) is 4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide is CC1=CN2C(=NC3C2C(=O)N(CCCc2ccccc2)C(=O)N3C)N1c1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is QCZQAWOIGYBVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-16-15-29-20-21(26-23(29)30(16)18-10-12-19(13-11-18)35(25,33)34)27(2)24(32)28(22(20)31)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,15,20-21H,6,9,14H2,1-2H3,(H2,25,33,34).

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

4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide has a molecular weight of 494.58 g/mol, XLogP of 1.91, 6 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-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 73284127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).