2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C27H26ClN5O6S2 — CID 43876944

About 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 43876944) has the molecular formula C27H26ClN5O6S2 and a molecular weight of 616.12 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 43876944
• Molecular Formula: C27H26ClN5O6S2
• Molecular Weight: 616.12 g/mol
• Exact Mass: 615.10
• IUPAC Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H26ClN5O6S2/c1-18-15-19(2)30-27(29-18)32-40(35,36)22-12-10-21(11-13-22)31-26(34)17-33(24-16-20(28)9-14-25(24)39-3)41(37,38)23-7-5-4-6-8-23/h4-16H,17H2,1-3H3,(H,31,34)(H,29,30,32)
• InChIKey: OWJZGIUFALRYLL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.12
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 43876944) is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The InChIKey is OWJZGIUFALRYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O6S2/c1-18-15-19(2)30-27(29-18)32-40(35,36)22-12-10-21(11-13-22)31-26(34)17-33(24-16-20(28)9-14-25(24)39-3)41(37,38)23-7-5-4-6-8-23/h4-16H,17H2,1-3H3,(H,31,34)(H,29,30,32).

What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 616.12 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43876944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).