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

C28H26F2N4O6S — CID 98444597

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

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 98444597) has the molecular formula C28H26F2N4O6S and a molecular weight of 584.60 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
• PubChem CID: 98444597
• Molecular Formula: C28H26F2N4O6S
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.15
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1Oc1c(C)c(C(=O)O)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C28H26F2N4O6S/c1-4-16(2)33-41(38,39)24-15-21(31-26(35)18-5-7-19(29)8-6-18)11-14-23(24)40-27-17(3)25(28(36)37)32-34(27)22-12-9-20(30)10-13-22/h5-16,33H,4H2,1-3H3,(H,31,35)(H,36,37)/t16-/m0/s1
• InChIKey: IHRFJYKQUSNUEJ-INIZCTEOSA-N
• XLogP: 5.28
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 98444597) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.

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

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

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

The InChIKey is IHRFJYKQUSNUEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26F2N4O6S/c1-4-16(2)33-41(38,39)24-15-21(31-26(35)18-5-7-19(29)8-6-18)11-14-23(24)40-27-17(3)25(28(36)37)32-34(27)22-12-9-20(30)10-13-22/h5-16,33H,4H2,1-3H3,(H,31,35)(H,36,37)/t16-/m0/s1.

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

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 584.60 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98444597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).