N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C27H26ClN7O4S — CID 4830839

About N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 4830839) has the molecular formula C27H26ClN7O4S and a molecular weight of 580.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
• PubChem CID: 4830839
• Molecular Formula: C27H26ClN7O4S
• Molecular Weight: 580.07 g/mol
• Exact Mass: 579.15
• IUPAC Name: N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
• SMILES: Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H26ClN7O4S/c1-19-24(27(33-15-5-6-16-33)34(31-19)22-7-3-2-4-8-22)18-29-30-25-14-13-23(35(36)37)17-26(25)40(38,39)32-21-11-9-20(28)10-12-21/h2-4,7-14,17-18,30,32H,5-6,15-16H2,1H3
• InChIKey: WAGOQCHPKMENPR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 134.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.07
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 4830839) is N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?

The InChIKey is WAGOQCHPKMENPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O4S/c1-19-24(27(33-15-5-6-16-33)34(31-19)22-7-3-2-4-8-22)18-29-30-25-14-13-23(35(36)37)17-26(25)40(38,39)32-21-11-9-20(28)10-12-21/h2-4,7-14,17-18,30,32H,5-6,15-16H2,1H3.

What are the key properties of N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?

N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 580.07 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 4830839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).