N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide

C25H22Cl2N6O3S — CID 171378645

About N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide

N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide (PubChem CID 171378645) has the molecular formula C25H22Cl2N6O3S and a molecular weight of 557.46 g/mol. Its IUPAC name is N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide.

Molecular Properties

• Compound Name: N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
• PubChem CID: 171378645
• Molecular Formula: C25H22Cl2N6O3S
• Molecular Weight: 557.46 g/mol
• Exact Mass: 556.09
• IUPAC Name: N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
• SMILES: CC(=O)NC(N)=NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C25H22Cl2N6O3S/c1-16(34)29-24(28)30-25(32-37(35,36)21-13-11-20(27)12-14-21)33-15-22(17-5-3-2-4-6-17)23(31-33)18-7-9-19(26)10-8-18/h2-14,22H,15H2,1H3,(H3,28,29,30,32,34)/t22-/m1/s1
• InChIKey: MYODGSDMTZTLQA-JOCHJYFZSA-N
• XLogP: 3.99
• TPSA: 129.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?

The IUPAC name of N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide (CID 171378645) is N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide.

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

The canonical SMILES for N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide is CC(=O)NC(N)=NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?

The InChIKey is MYODGSDMTZTLQA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22Cl2N6O3S/c1-16(34)29-24(28)30-25(32-37(35,36)21-13-11-20(27)12-14-21)33-15-22(17-5-3-2-4-6-17)23(31-33)18-7-9-19(26)10-8-18/h2-14,22H,15H2,1H3,(H3,28,29,30,32,34)/t22-/m1/s1.

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

N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide has a molecular weight of 557.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide is sourced from PubChem (CID 171378645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).