5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid

C29H32N4O8S — CID 83276754

About 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid

5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 83276754) has the molecular formula C29H32N4O8S and a molecular weight of 596.66 g/mol. Its IUPAC name is 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
• PubChem CID: 83276754
• Molecular Formula: C29H32N4O8S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.19
• IUPAC Name: 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
• SMILES: COc1ccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)CC(C)(C)C)cc2S(=O)(=O)NCc2ccco2)cc1
• InChI: InChI=1S/C29H32N4O8S/c1-18-26(28(35)36)32-33(20-9-11-21(39-5)12-10-20)27(18)41-23-13-8-19(31-25(34)16-29(2,3)4)15-24(23)42(37,38)30-17-22-7-6-14-40-22/h6-15,30H,16-17H2,1-5H3,(H,31,34)(H,35,36)
• InChIKey: QIKQVXRLNRBVSN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 161.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid (CID 83276754) is 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid is COc1ccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)CC(C)(C)C)cc2S(=O)(=O)NCc2ccco2)cc1.

What is the InChIKey of 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid?

The InChIKey is QIKQVXRLNRBVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O8S/c1-18-26(28(35)36)32-33(20-9-11-21(39-5)12-10-20)27(18)41-23-13-8-19(31-25(34)16-29(2,3)4)15-24(23)42(37,38)30-17-22-7-6-14-40-22/h6-15,30H,16-17H2,1-5H3,(H,31,34)(H,35,36).

What are the key properties of 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid?

5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 596.66 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83276754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).