N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide

C31H27N5O5S — CID 6900958

About N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide

N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 6900958) has the molecular formula C31H27N5O5S and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
• PubChem CID: 6900958
• Molecular Formula: C31H27N5O5S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1
• InChI: InChI=1S/C31H27N5O5S/c1-40-26-17-15-22(16-18-26)30-24(21-36(34-30)25-10-4-3-5-11-25)20-32-33-31(37)23-9-8-12-27(19-23)42(38,39)35-28-13-6-7-14-29(28)41-2/h3-21,35H,1-2H3,(H,33,37)/b32-20+
• InChIKey: NGXHBLPYQKALAI-UZWMFBFFSA-N
• XLogP: 5.12
• TPSA: 123.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?

The IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide (CID 6900958) is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?

The canonical SMILES for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1.

What is the InChIKey of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?

The InChIKey is NGXHBLPYQKALAI-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H27N5O5S/c1-40-26-17-15-22(16-18-26)30-24(21-36(34-30)25-10-4-3-5-11-25)20-32-33-31(37)23-9-8-12-27(19-23)42(38,39)35-28-13-6-7-14-29(28)41-2/h3-21,35H,1-2H3,(H,33,37)/b32-20+.

What are the key properties of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?

N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 581.65 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 6900958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).