4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid

C29H30N4O6S — CID 83272831

About 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid

4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 83272831) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
• PubChem CID: 83272831
• Molecular Formula: C29H30N4O6S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.19
• IUPAC Name: 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
• SMILES: Cc1ccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)c3ccccc3C)cc2S(=O)(=O)NC(C)C)cc1
• InChI: InChI=1S/C29H30N4O6S/c1-17(2)32-40(37,38)25-16-21(30-27(34)23-9-7-6-8-19(23)4)12-15-24(25)39-28-20(5)26(29(35)36)31-33(28)22-13-10-18(3)11-14-22/h6-17,32H,1-5H3,(H,30,34)(H,35,36)
• InChIKey: VCCCVXGZBXXVTH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The IUPAC name of 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 83272831) is 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

What is the SMILES notation for 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The canonical SMILES for 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)c3ccccc3C)cc2S(=O)(=O)NC(C)C)cc1.

What is the InChIKey of 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The InChIKey is VCCCVXGZBXXVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-17(2)32-40(37,38)25-16-21(30-27(34)23-9-7-6-8-19(23)4)12-15-24(25)39-28-20(5)26(29(35)36)31-33(28)22-13-10-18(3)11-14-22/h6-17,32H,1-5H3,(H,30,34)(H,35,36).

What are the key properties of 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 562.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 83272831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).