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

C27H26ClN7O4S — CID 6283455

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

N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 6283455) has the molecular formula C27H26ClN7O4S and a molecular weight of 580.07 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
• PubChem CID: 6283455
• Molecular Formula: C27H26ClN7O4S
• Molecular Weight: 580.07 g/mol
• Exact Mass: 579.15
• IUPAC Name: N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
• SMILES: Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N\Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H26ClN7O4S/c1-19-24(27(33-14-5-6-15-33)34(31-19)22-10-3-2-4-11-22)18-29-30-25-13-12-23(17-26(25)35(36)37)40(38,39)32-21-9-7-8-20(28)16-21/h2-4,7-13,16-18,30,32H,5-6,14-15H2,1H3/b29-18-
• InChIKey: ICAAWRXJZNQWIJ-MIXAMLLLSA-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-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

The IUPAC name of N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 6283455) is N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

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

The canonical SMILES for N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N\Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-].

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

The InChIKey is ICAAWRXJZNQWIJ-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H26ClN7O4S/c1-19-24(27(33-14-5-6-15-33)34(31-19)22-10-3-2-4-11-22)18-29-30-25-13-12-23(17-26(25)35(36)37)40(38,39)32-21-9-7-8-20(28)16-21/h2-4,7-13,16-18,30,32H,5-6,14-15H2,1H3/b29-18-.

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

N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-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-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 6283455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).