5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid

C29H29FN4O7S — CID 98439890

About 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 98439890) has the molecular formula C29H29FN4O7S and a molecular weight of 596.64 g/mol. Its IUPAC name is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
• PubChem CID: 98439890
• Molecular Formula: C29H29FN4O7S
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.17
• IUPAC Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
• SMILES: CC[C@@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccc(OC)cc2)ccc1Oc1c(C)c(C(=O)O)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C29H29FN4O7S/c1-5-17(2)33-42(38,39)25-16-21(31-27(35)19-6-13-23(40-4)14-7-19)10-15-24(25)41-28-18(3)26(29(36)37)32-34(28)22-11-8-20(30)9-12-22/h6-17,33H,5H2,1-4H3,(H,31,35)(H,36,37)/t17-/m1/s1
• InChIKey: SVBDQVFYWILEPG-QGZVFWFLSA-N
• XLogP: 5.15
• TPSA: 148.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 98439890) is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is CC[C@@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccc(OC)cc2)ccc1Oc1c(C)c(C(=O)O)nn1-c1ccc(F)cc1.

What is the InChIKey of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?

The InChIKey is SVBDQVFYWILEPG-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29FN4O7S/c1-5-17(2)33-42(38,39)25-16-21(31-27(35)19-6-13-23(40-4)14-7-19)10-15-24(25)41-28-18(3)26(29(36)37)32-34(28)22-11-8-20(30)9-12-22/h6-17,33H,5H2,1-4H3,(H,31,35)(H,36,37)/t17-/m1/s1.

What are the key properties of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 596.64 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98439890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).