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

C22H21ClN6O4S — CID 73283237

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

4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide (PubChem CID 73283237) has the molecular formula C22H21ClN6O4S and a molecular weight of 500.97 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
• PubChem CID: 73283237
• Molecular Formula: C22H21ClN6O4S
• Molecular Weight: 500.97 g/mol
• Exact Mass: 500.10
• IUPAC Name: 4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
• SMILES: CC1=CN2C(=NC3C2C(=O)N(Cc2ccc(Cl)cc2)C(=O)N3C)N1c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C22H21ClN6O4S/c1-13-11-27-18-19(25-21(27)29(13)16-7-9-17(10-8-16)34(24,32)33)26(2)22(31)28(20(18)30)12-14-3-5-15(23)6-4-14/h3-11,18-19H,12H2,1-2H3,(H2,24,32,33)
• InChIKey: OPWRNNOAHWWFFF-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.97
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide (CID 73283237) is 4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide is CC1=CN2C(=NC3C2C(=O)N(Cc2ccc(Cl)cc2)C(=O)N3C)N1c1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is OPWRNNOAHWWFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4S/c1-13-11-27-18-19(25-21(27)29(13)16-7-9-17(10-8-16)34(24,32)33)26(2)22(31)28(20(18)30)12-14-3-5-15(23)6-4-14/h3-11,18-19H,12H2,1-2H3,(H2,24,32,33).

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

4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide has a molecular weight of 500.97 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 73283237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).