N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide

C22H21ClN4O7S — CID 6092911

About N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide

N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 6092911) has the molecular formula C22H21ClN4O7S and a molecular weight of 520.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
• PubChem CID: 6092911
• Molecular Formula: C22H21ClN4O7S
• Molecular Weight: 520.95 g/mol
• Exact Mass: 520.08
• IUPAC Name: N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
• SMILES: COc1cc(/C=N\Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc(OC)c1OC
• InChI: InChI=1S/C22H21ClN4O7S/c1-32-20-9-14(10-21(33-2)22(20)34-3)13-24-25-18-8-7-17(12-19(18)27(28)29)35(30,31)26-16-6-4-5-15(23)11-16/h4-13,25-26H,1-3H3/b24-13-
• InChIKey: DRZGTDQJJBERDW-CFRMEGHHSA-N
• XLogP: 4.52
• TPSA: 141.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.95
LogP ≤ 5	4.52
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)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?

The IUPAC name of N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide (CID 6092911) is N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide.

What is the SMILES notation for N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?

The canonical SMILES for N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide is COc1cc(/C=N\Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc(OC)c1OC.

What is the InChIKey of N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?

The InChIKey is DRZGTDQJJBERDW-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H21ClN4O7S/c1-32-20-9-14(10-21(33-2)22(20)34-3)13-24-25-18-8-7-17(12-19(18)27(28)29)35(30,31)26-16-6-4-5-15(23)11-16/h4-13,25-26H,1-3H3/b24-13-.

What are the key properties of N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?

N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 520.95 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 6092911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).