N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C30H24ClN5O6S — CID 137227734

About N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 137227734) has the molecular formula C30H24ClN5O6S and a molecular weight of 618.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
• PubChem CID: 137227734
• Molecular Formula: C30H24ClN5O6S
• Molecular Weight: 618.07 g/mol
• Exact Mass: 617.11
• IUPAC Name: N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
• SMILES: Cc1ccc(-n2c(O)c(/C=N\Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c3ccccc3c2=O)c(C)c1
• InChI: InChI=1S/C30H24ClN5O6S/c1-18-7-14-27(19(2)15-18)35-29(37)24-6-4-3-5-23(24)25(30(35)38)17-32-33-26-13-12-22(16-28(26)36(39)40)43(41,42)34-21-10-8-20(31)9-11-21/h3-17,33-34,38H,1-2H3/b32-17-
• InChIKey: WYXWSHUTAJDGHH-KYHGBAKBSA-N
• XLogP: 6.12
• TPSA: 155.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.07
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
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)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

The IUPAC name of N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 137227734) is N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is Cc1ccc(-n2c(O)c(/C=N\Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c3ccccc3c2=O)c(C)c1.

What is the InChIKey of N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

The InChIKey is WYXWSHUTAJDGHH-KYHGBAKBSA-N. The full InChI is InChI=1S/C30H24ClN5O6S/c1-18-7-14-27(19(2)15-18)35-29(37)24-6-4-3-5-23(24)25(30(35)38)17-32-33-26-13-12-22(16-28(26)36(39)40)43(41,42)34-21-10-8-20(31)9-11-21/h3-17,33-34,38H,1-2H3/b32-17-.

What are the key properties of N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?

N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 618.07 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 137227734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).