5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide

C24H28ClN5O7S — CID 98444990

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide (PubChem CID 98444990) has the molecular formula C24H28ClN5O7S and a molecular weight of 566.04 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 98444990
• Molecular Formula: C24H28ClN5O7S
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.14
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(Cl)c1
• InChI: InChI=1S/C24H28ClN5O7S/c1-5-15(2)28-38(34,35)21-14-19(30(32)33)9-10-20(21)37-24-16(3)22(23(31)26-11-12-36-4)27-29(24)18-8-6-7-17(25)13-18/h6-10,13-15,28H,5,11-12H2,1-4H3,(H,26,31)/t15-/m0/s1
• InChIKey: NQCDIRARXLUJSK-HNNXBMFYSA-N
• XLogP: 3.99
• TPSA: 154.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide (CID 98444990) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide is CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(Cl)c1.

What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is NQCDIRARXLUJSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28ClN5O7S/c1-5-15(2)28-38(34,35)21-14-19(30(32)33)9-10-20(21)37-24-16(3)22(23(31)26-11-12-36-4)27-29(24)18-8-6-7-17(25)13-18/h6-10,13-15,28H,5,11-12H2,1-4H3,(H,26,31)/t15-/m0/s1.

What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 566.04 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 98444990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).