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

C30H24ClN5O4S — CID 6900956

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

3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6900956) has the molecular formula C30H24ClN5O4S and a molecular weight of 586.07 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
• PubChem CID: 6900956
• Molecular Formula: C30H24ClN5O4S
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.12
• IUPAC Name: 3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1
• InChI: InChI=1S/C30H24ClN5O4S/c1-40-25-16-14-21(15-17-25)29-23(20-36(34-29)24-9-3-2-4-10-24)19-32-33-30(37)22-8-7-11-26(18-22)41(38,39)35-28-13-6-5-12-27(28)31/h2-20,35H,1H3,(H,33,37)/b32-19+
• InChIKey: BPUGMVDOYKLDRW-BIZUNTBRSA-N
• XLogP: 5.77
• TPSA: 114.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 6900956) is 3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1.

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

The InChIKey is BPUGMVDOYKLDRW-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H24ClN5O4S/c1-40-25-16-14-21(15-17-25)29-23(20-36(34-29)24-9-3-2-4-10-24)19-32-33-30(37)22-8-7-11-26(18-22)41(38,39)35-28-13-6-5-12-27(28)31/h2-20,35H,1H3,(H,33,37)/b32-19+.

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

3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 586.07 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6900956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).