(2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide

C31H27Cl2N5O2S — CID 155921874

About (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide

(2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide (PubChem CID 155921874) has the molecular formula C31H27Cl2N5O2S and a molecular weight of 604.56 g/mol. Its IUPAC name is (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide.

Molecular Properties

• Compound Name: (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide
• PubChem CID: 155921874
• Molecular Formula: C31H27Cl2N5O2S
• Molecular Weight: 604.56 g/mol
• Exact Mass: 603.13
• IUPAC Name: (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide
• SMILES: NC(=N\CCc1ccccc1)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C31H27Cl2N5O2S/c32-25-13-11-24(12-14-25)29-28(23-9-5-2-6-10-23)21-38(36-29)31(30(34)35-20-19-22-7-3-1-4-8-22)37-41(39,40)27-17-15-26(33)16-18-27/h1-18,28H,19-21H2,(H2,34,35)/b37-31+
• InChIKey: XBBOWGGKXPAYFY-USLOJTSYSA-N
• XLogP: 6.18
• TPSA: 100.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide?

The IUPAC name of (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide (CID 155921874) is (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide.

What is the SMILES notation for (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide?

The canonical SMILES for (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide is NC(=N\CCc1ccccc1)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide?

The InChIKey is XBBOWGGKXPAYFY-USLOJTSYSA-N. The full InChI is InChI=1S/C31H27Cl2N5O2S/c32-25-13-11-24(12-14-25)29-28(23-9-5-2-6-10-23)21-38(36-29)31(30(34)35-20-19-22-7-3-1-4-8-22)37-41(39,40)27-17-15-26(33)16-18-27/h1-18,28H,19-21H2,(H2,34,35)/b37-31+.

What are the key properties of (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide?

(2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide has a molecular weight of 604.56 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide is sourced from PubChem (CID 155921874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).