5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide

C24H28FN5O6S — CID 98441833

About 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 98441833) has the molecular formula C24H28FN5O6S and a molecular weight of 533.58 g/mol. Its IUPAC name is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 98441833
• Molecular Formula: C24H28FN5O6S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C24H28FN5O6S/c1-6-15(4)28-37(34,35)21-13-19(30(32)33)11-12-20(21)36-24-16(5)22(23(31)26-14(2)3)27-29(24)18-9-7-17(25)8-10-18/h7-15,28H,6H2,1-5H3,(H,26,31)/t15-/m1/s1
• InChIKey: HOYCMBIOMMABAV-OAHLLOKOSA-N
• XLogP: 4.24
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide (CID 98441833) is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide is CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1-c1ccc(F)cc1.

What is the InChIKey of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is HOYCMBIOMMABAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28FN5O6S/c1-6-15(4)28-37(34,35)21-13-19(30(32)33)11-12-20(21)36-24-16(5)22(23(31)26-14(2)3)27-29(24)18-9-7-17(25)8-10-18/h7-15,28H,6H2,1-5H3,(H,26,31)/t15-/m1/s1.

What are the key properties of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide?

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 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-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 98441833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).