N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide

C23H20Cl2N4O2S — CID 15603838

About N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide

N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide (PubChem CID 15603838) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide
• PubChem CID: 15603838
• Molecular Formula: C23H20Cl2N4O2S
• Molecular Weight: 487.41 g/mol
• Exact Mass: 486.07
• IUPAC Name: N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide
• SMILES: CN(/C=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C23H20Cl2N4O2S/c1-28(16-26-32(30,31)21-13-11-20(25)12-14-21)29-15-22(17-5-3-2-4-6-17)23(27-29)18-7-9-19(24)10-8-18/h2-14,16,22H,15H2,1H3/b26-16+/t22-/m1/s1
• InChIKey: LDTNTEBXDKRMBD-XDEFOSFOSA-N
• XLogP: 5.06
• TPSA: 65.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
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 N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide?

The IUPAC name of N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide (CID 15603838) is N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide.

What is the SMILES notation for N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide?

The canonical SMILES for N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide is CN(/C=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide?

The InChIKey is LDTNTEBXDKRMBD-XDEFOSFOSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-28(16-26-32(30,31)21-13-11-20(25)12-14-21)29-15-22(17-5-3-2-4-6-17)23(27-29)18-7-9-19(24)10-8-18/h2-14,16,22H,15H2,1H3/b26-16+/t22-/m1/s1.

What are the key properties of N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide?

N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide has a molecular weight of 487.41 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide is sourced from PubChem (CID 15603838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).