[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide

C21H19ClF3N5O6S — CID 90426045

About [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide

[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide (PubChem CID 90426045) has the molecular formula C21H19ClF3N5O6S and a molecular weight of 561.93 g/mol. Its IUPAC name is [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide.

Molecular Properties

• Compound Name: [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide
• PubChem CID: 90426045
• Molecular Formula: C21H19ClF3N5O6S
• Molecular Weight: 561.93 g/mol
• Exact Mass: 561.07
• IUPAC Name: [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide
• SMILES: Cn1c2c(c(=O)[nH]c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)N2CS(N)(=O)=O
• InChI: InChI=1S/C21H19ClF3N5O6S/c1-28-18-16(17(31)27-19(28)32)29(10-12-5-7-13(22)8-6-12)20(30(18)11-37(26,33)34)35-14-3-2-4-15(9-14)36-21(23,24)25/h2-9,20H,10-11H2,1H3,(H2,26,33,34)(H,27,31,32)
• InChIKey: HSTUCVQMHBHWRU-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 139.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.93
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide?

The IUPAC name of [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide (CID 90426045) is [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide.

What is the SMILES notation for [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide?

The canonical SMILES for [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide is Cn1c2c(c(=O)[nH]c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)N2CS(N)(=O)=O.

What is the InChIKey of [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide?

The InChIKey is HSTUCVQMHBHWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O6S/c1-28-18-16(17(31)27-19(28)32)29(10-12-5-7-13(22)8-6-12)20(30(18)11-37(26,33)34)35-14-3-2-4-15(9-14)36-21(23,24)25/h2-9,20H,10-11H2,1H3,(H2,26,33,34)(H,27,31,32).

What are the key properties of [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide?

[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide has a molecular weight of 561.93 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-8H-purin-9-yl]methanesulfonamide is sourced from PubChem (CID 90426045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).