N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

C21H22ClN7O4S — CID 18727973

About N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (PubChem CID 18727973) has the molecular formula C21H22ClN7O4S and a molecular weight of 503.97 g/mol. Its IUPAC name is N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
• PubChem CID: 18727973
• Molecular Formula: C21H22ClN7O4S
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.11
• IUPAC Name: N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3SOON)cnn2C)cc1)N(C)C
• InChI: InChI=1S/C21H22ClN7O4S/c1-28(2)18(23)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-16-9-8-14(22)10-17(16)34-33-32-24/h4-11,23H,24H2,1-3H3,(H,26,31)(H,27,30)/b23-18-
• InChIKey: YRLYIWXZQCDNQN-NKFKGCMQSA-N
• XLogP: 3.29
• TPSA: 147.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (CID 18727973) is N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3SOON)cnn2C)cc1)N(C)C.

What is the InChIKey of N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?

The InChIKey is YRLYIWXZQCDNQN-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H22ClN7O4S/c1-28(2)18(23)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-16-9-8-14(22)10-17(16)34-33-32-24/h4-11,23H,24H2,1-3H3,(H,26,31)(H,27,30)/b23-18-.

What are the key properties of N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?

N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide has a molecular weight of 503.97 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 18727973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).