[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

C22H22N4O8S — CID 2346970

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2346970) has the molecular formula C22H22N4O8S and a molecular weight of 502.51 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
• PubChem CID: 2346970
• Molecular Formula: C22H22N4O8S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.12
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
• SMILES: COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1
• InChI: InChI=1S/C22H22N4O8S/c1-25-19(23)18(20(28)26(2)22(25)30)17(27)12-34-21(29)13-5-4-6-16(11-13)35(31,32)24-14-7-9-15(33-3)10-8-14/h4-11,24H,12,23H2,1-3H3
• InChIKey: SSTFYCWUVJWXMW-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 168.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 2346970) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?

The InChIKey is SSTFYCWUVJWXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O8S/c1-25-19(23)18(20(28)26(2)22(25)30)17(27)12-34-21(29)13-5-4-6-16(11-13)35(31,32)24-14-7-9-15(33-3)10-8-14/h4-11,24H,12,23H2,1-3H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 502.51 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2346970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).