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

C31H28N4O9S — CID 91635559

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

5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 91635559) has the molecular formula C31H28N4O9S and a molecular weight of 632.65 g/mol. Its IUPAC name is 5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
• PubChem CID: 91635559
• Molecular Formula: C31H28N4O9S
• Molecular Weight: 632.65 g/mol
• Exact Mass: 632.16
• IUPAC Name: 5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
• SMILES: COc1ccc(C(=O)Nc2ccc(Oc3c(C)c(C(=O)O)nn3-c3ccc(OC)cc3)c(S(=O)(=O)NCc3ccco3)c2)cc1
• InChI: InChI=1S/C31H28N4O9S/c1-19-28(31(37)38)34-35(22-9-13-24(42-3)14-10-22)30(19)44-26-15-8-21(33-29(36)20-6-11-23(41-2)12-7-20)17-27(26)45(39,40)32-18-25-5-4-16-43-25/h4-17,32H,18H2,1-3H3,(H,33,36)(H,37,38)
• InChIKey: AGUVRQIDFDDOBJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 171.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid (CID 91635559) is 5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid.

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

The canonical SMILES for 5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid is COc1ccc(C(=O)Nc2ccc(Oc3c(C)c(C(=O)O)nn3-c3ccc(OC)cc3)c(S(=O)(=O)NCc3ccco3)c2)cc1.

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

The InChIKey is AGUVRQIDFDDOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O9S/c1-19-28(31(37)38)34-35(22-9-13-24(42-3)14-10-22)30(19)44-26-15-8-21(33-29(36)20-6-11-23(41-2)12-7-20)17-27(26)45(39,40)32-18-25-5-4-16-43-25/h4-17,32H,18H2,1-3H3,(H,33,36)(H,37,38).

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

5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 632.65 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 91635559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).