N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide

C25H24N6O5S — CID 142577883

About N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 142577883) has the molecular formula C25H24N6O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 142577883
• Molecular Formula: C25H24N6O5S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.15
• IUPAC Name: N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2cc(-c3ccno3)ccc2C)cc1
• InChI: InChI=1S/C25H24N6O5S/c1-3-30-15-26-23-22(30)24(32)29-25(33)31(23)14-18-7-5-17(6-8-18)13-28-37(34,35)21-12-19(9-4-16(21)2)20-10-11-27-36-20/h4-12,15,28H,3,13-14H2,1-2H3,(H,29,32,33)
• InChIKey: OUQGYFZRYIGFNX-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 144.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide?

The IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide (CID 142577883) is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide.

What is the SMILES notation for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide?

The canonical SMILES for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2cc(-c3ccno3)ccc2C)cc1.

What is the InChIKey of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide?

The InChIKey is OUQGYFZRYIGFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5S/c1-3-30-15-26-23-22(30)24(32)29-25(33)31(23)14-18-7-5-17(6-8-18)13-28-37(34,35)21-12-19(9-4-16(21)2)20-10-11-27-36-20/h4-12,15,28H,3,13-14H2,1-2H3,(H,29,32,33).

What are the key properties of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide?

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 520.57 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 142577883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).