4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide

C31H27Cl2N3O2S — CID 66791389

About 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide

4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide (PubChem CID 66791389) has the molecular formula C31H27Cl2N3O2S and a molecular weight of 576.55 g/mol. Its IUPAC name is 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
• PubChem CID: 66791389
• Molecular Formula: C31H27Cl2N3O2S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 575.12
• IUPAC Name: 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
• SMILES: Cc1cc(C)c(C(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1
• InChI: InChI=1S/C31H27Cl2N3O2S/c1-20-17-21(2)29(22(3)18-20)31(35-39(37,38)27-15-13-26(33)14-16-27)36-19-28(23-7-5-4-6-8-23)30(34-36)24-9-11-25(32)12-10-24/h4-18,28H,19H2,1-3H3
• InChIKey: NJVLJDCHONRMMZ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 62.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide (CID 66791389) is 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide is Cc1cc(C)c(C(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1.

What is the InChIKey of 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide?

The InChIKey is NJVLJDCHONRMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O2S/c1-20-17-21(2)29(22(3)18-20)31(35-39(37,38)27-15-13-26(33)14-16-27)36-19-28(23-7-5-4-6-8-23)30(34-36)24-9-11-25(32)12-10-24/h4-18,28H,19H2,1-3H3.

What are the key properties of 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide?

4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide has a molecular weight of 576.55 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide is sourced from PubChem (CID 66791389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).