2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C27H27N5O7S2 — CID 43916184

About 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 43916184) has the molecular formula C27H27N5O7S2 and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 43916184
• Molecular Formula: C27H27N5O7S2
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.14
• IUPAC Name: 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
• SMILES: COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C27H27N5O7S2/c1-19-5-10-23(11-6-19)41(36,37)32(21-9-14-24(38-2)25(17-21)39-3)18-26(33)30-20-7-12-22(13-8-20)40(34,35)31-27-28-15-4-16-29-27/h4-17H,18H2,1-3H3,(H,30,33)(H,28,29,31)
• InChIKey: JNDBBEONUPTLDB-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 156.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 43916184) is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The InChIKey is JNDBBEONUPTLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O7S2/c1-19-5-10-23(11-6-19)41(36,37)32(21-9-14-24(38-2)25(17-21)39-3)18-26(33)30-20-7-12-22(13-8-20)40(34,35)31-27-28-15-4-16-29-27/h4-17H,18H2,1-3H3,(H,30,33)(H,28,29,31).

What are the key properties of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 597.68 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 43916184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).