2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C27H26BrN5O5S2 — CID 43907848

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 43907848) has the molecular formula C27H26BrN5O5S2 and a molecular weight of 644.57 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 43907848
• Molecular Formula: C27H26BrN5O5S2
• Molecular Weight: 644.57 g/mol
• Exact Mass: 643.06
• IUPAC Name: 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2cccc(Br)c2)cc1
• InChI: InChI=1S/C27H26BrN5O5S2/c1-18-7-11-25(12-8-18)40(37,38)33(23-6-4-5-21(28)16-23)17-26(34)31-22-9-13-24(14-10-22)39(35,36)32-27-29-19(2)15-20(3)30-27/h4-16H,17H2,1-3H3,(H,31,34)(H,29,30,32)
• InChIKey: URFTXNHQTKBIGQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 43907848) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2cccc(Br)c2)cc1.

What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The InChIKey is URFTXNHQTKBIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O5S2/c1-18-7-11-25(12-8-18)40(37,38)33(23-6-4-5-21(28)16-23)17-26(34)31-22-9-13-24(14-10-22)39(35,36)32-27-29-19(2)15-20(3)30-27/h4-16H,17H2,1-3H3,(H,31,34)(H,29,30,32).

What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 644.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43907848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).