5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid

C26H32N4O7S — CID 98441862

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

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 98441862) has the molecular formula C26H32N4O7S and a molecular weight of 544.63 g/mol. Its IUPAC name is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid
• PubChem CID: 98441862
• Molecular Formula: C26H32N4O7S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.20
• IUPAC Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid
• SMILES: CC[C@@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccccc2OC)ccc1Oc1c(C)c(C(=O)O)nn1C(C)C
• InChI: InChI=1S/C26H32N4O7S/c1-7-16(4)29-38(34,35)22-14-18(27-24(31)19-10-8-9-11-20(19)36-6)12-13-21(22)37-25-17(5)23(26(32)33)28-30(25)15(2)3/h8-16,29H,7H2,1-6H3,(H,27,31)(H,32,33)/t16-/m1/s1
• InChIKey: RFYKEGYOVDACBE-MRXNPFEDSA-N
• XLogP: 4.60
• TPSA: 148.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.60
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-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid (CID 98441862) is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid.

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

The canonical SMILES for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid is CC[C@@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccccc2OC)ccc1Oc1c(C)c(C(=O)O)nn1C(C)C.

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

The InChIKey is RFYKEGYOVDACBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32N4O7S/c1-7-16(4)29-38(34,35)22-14-18(27-24(31)19-10-8-9-11-20(19)36-6)12-13-21(22)37-25-17(5)23(26(32)33)28-30(25)15(2)3/h8-16,29H,7H2,1-6H3,(H,27,31)(H,32,33)/t16-/m1/s1.

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

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 544.63 g/mol, XLogP of 4.60, 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-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98441862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).