5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid

C30H32N4O7S — CID 98440802

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 98440802) has the molecular formula C30H32N4O7S and a molecular weight of 592.67 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
• PubChem CID: 98440802
• Molecular Formula: C30H32N4O7S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.20
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccccc2OC)ccc1Oc1c(C)c(C(=O)O)nn1-c1ccc(C)cc1
• InChI: InChI=1S/C30H32N4O7S/c1-6-19(3)33-42(38,39)26-17-21(31-28(35)23-9-7-8-10-24(23)40-5)13-16-25(26)41-29-20(4)27(30(36)37)32-34(29)22-14-11-18(2)12-15-22/h7-17,19,33H,6H2,1-5H3,(H,31,35)(H,36,37)/t19-/m0/s1
• InChIKey: WHVFCOKGIRNZAW-IBGZPJMESA-N
• XLogP: 5.32
• 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	592.67
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 98440802) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid is CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccccc2OC)ccc1Oc1c(C)c(C(=O)O)nn1-c1ccc(C)cc1.

What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The InChIKey is WHVFCOKGIRNZAW-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32N4O7S/c1-6-19(3)33-42(38,39)26-17-21(31-28(35)23-9-7-8-10-24(23)40-5)13-16-25(26)41-29-20(4)27(30(36)37)32-34(29)22-14-11-18(2)12-15-22/h7-17,19,33H,6H2,1-5H3,(H,31,35)(H,36,37)/t19-/m0/s1.

What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 592.67 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 98440802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).