1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide

C23H20BrClN6O6S — CID 19274420

About 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide (PubChem CID 19274420) has the molecular formula C23H20BrClN6O6S and a molecular weight of 623.87 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 19274420
• Molecular Formula: C23H20BrClN6O6S
• Molecular Weight: 623.87 g/mol
• Exact Mass: 622.00
• IUPAC Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cc2)nc(OC)n1
• InChI: InChI=1S/C23H20BrClN6O6S/c1-35-21-12-20(27-23(28-21)36-2)30-38(33,34)16-6-4-15(5-7-16)26-22(32)18-9-10-31(29-18)13-37-19-8-3-14(25)11-17(19)24/h3-12H,13H2,1-2H3,(H,26,32)(H,27,28,30)
• InChIKey: VRDZFHHXQLSBJL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 146.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.87
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide (CID 19274420) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cc2)nc(OC)n1.

What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide?

The InChIKey is VRDZFHHXQLSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN6O6S/c1-35-21-12-20(27-23(28-21)36-2)30-38(33,34)16-6-4-15(5-7-16)26-22(32)18-9-10-31(29-18)13-37-19-8-3-14(25)11-17(19)24/h3-12H,13H2,1-2H3,(H,26,32)(H,27,28,30).

What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide?

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 623.87 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).