[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C22H26N6O8S — CID 4622089

About [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 4622089) has the molecular formula C22H26N6O8S and a molecular weight of 534.55 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

• Compound Name: [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
• PubChem CID: 4622089
• Molecular Formula: C22H26N6O8S
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.15
• IUPAC Name: [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
• SMILES: Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C22H26N6O8S/c1-14-4-5-15(37(33,34)28-6-8-35-9-7-28)10-16(14)24-17(29)12-36-18(30)11-27-13-23-20-19(27)21(31)26(3)22(32)25(20)2/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,24,29)
• InChIKey: KJJJGPHOUQGKCI-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 163.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 4622089) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The InChIKey is KJJJGPHOUQGKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O8S/c1-14-4-5-15(37(33,34)28-6-8-35-9-7-28)10-16(14)24-17(29)12-36-18(30)11-27-13-23-20-19(27)21(31)26(3)22(32)25(20)2/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,24,29).

What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 534.55 g/mol, XLogP of -1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 4622089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).