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

C26H31FN4O6S — CID 98440832

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

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 98440832) has the molecular formula C26H31FN4O6S and a molecular weight of 546.62 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
• PubChem CID: 98440832
• Molecular Formula: C26H31FN4O6S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.19
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)CC(C)C)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(F)c1
• InChI: InChI=1S/C26H31FN4O6S/c1-6-16(4)30-38(35,36)22-14-19(28-23(32)12-15(2)3)10-11-21(22)37-25-17(5)24(26(33)34)29-31(25)20-9-7-8-18(27)13-20/h7-11,13-16,30H,6,12H2,1-5H3,(H,28,32)(H,33,34)/t16-/m0/s1
• InChIKey: MDKPMLBHPZIOEL-INIZCTEOSA-N
• XLogP: 4.87
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.87
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-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 98440832) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.

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

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)CC(C)C)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(F)c1.

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

The InChIKey is MDKPMLBHPZIOEL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31FN4O6S/c1-6-16(4)30-38(35,36)22-14-19(28-23(32)12-15(2)3)10-11-21(22)37-25-17(5)24(26(33)34)29-31(25)20-9-7-8-18(27)13-20/h7-11,13-16,30H,6,12H2,1-5H3,(H,28,32)(H,33,34)/t16-/m0/s1.

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

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 546.62 g/mol, XLogP of 4.87, 11 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-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98440832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).