4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide

C25H25ClN6O5S2 — CID 169235494

About 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide

4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide (PubChem CID 169235494) has the molecular formula C25H25ClN6O5S2 and a molecular weight of 589.10 g/mol. Its IUPAC name is 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide.

Molecular Properties

• Compound Name: 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
• PubChem CID: 169235494
• Molecular Formula: C25H25ClN6O5S2
• Molecular Weight: 589.10 g/mol
• Exact Mass: 588.10
• IUPAC Name: 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
• SMILES: NC(=O)c1ccc(S(=O)(=O)N/C(=N/CCS(N)(=O)=O)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
• InChI: InChI=1S/C25H25ClN6O5S2/c26-20-10-6-18(7-11-20)23-22(17-4-2-1-3-5-17)16-32(30-23)25(29-14-15-38(28,34)35)31-39(36,37)21-12-8-19(9-13-21)24(27)33/h1-13,22H,14-16H2,(H2,27,33)(H,29,31)(H2,28,34,35)/t22-/m1/s1
• InChIKey: YICFFAJVZNHKBQ-JOCHJYFZSA-N
• XLogP: 1.87
• TPSA: 177.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.10
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide?

The IUPAC name of 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide (CID 169235494) is 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide.

What is the SMILES notation for 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide?

The canonical SMILES for 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide is NC(=O)c1ccc(S(=O)(=O)N/C(=N/CCS(N)(=O)=O)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.

What is the InChIKey of 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide?

The InChIKey is YICFFAJVZNHKBQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25ClN6O5S2/c26-20-10-6-18(7-11-20)23-22(17-4-2-1-3-5-17)16-32(30-23)25(29-14-15-38(28,34)35)31-39(36,37)21-12-8-19(9-13-21)24(27)33/h1-13,22H,14-16H2,(H2,27,33)(H,29,31)(H2,28,34,35)/t22-/m1/s1.

What are the key properties of 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide?

4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide has a molecular weight of 589.10 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide is sourced from PubChem (CID 169235494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).