N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide

C22H19ClN4O7S — CID 135562401

About N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide

N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide (PubChem CID 135562401) has the molecular formula C22H19ClN4O7S and a molecular weight of 518.94 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 135562401
• Molecular Formula: C22H19ClN4O7S
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.07
• IUPAC Name: N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
• SMILES: CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N/N=C\c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
• InChI: InChI=1S/C22H19ClN4O7S/c1-2-34-16-7-9-17(10-8-16)35(32,33)26-19-6-4-3-5-18(19)22(29)25-24-13-14-11-15(23)12-20(21(14)28)27(30)31/h3-13,26,28H,2H2,1H3,(H,25,29)/b24-13-
• InChIKey: RHVOINFMJOSYDU-CFRMEGHHSA-N
• XLogP: 3.92
• TPSA: 160.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide (CID 135562401) is N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide is CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N/N=C\c2cc(Cl)cc([N+](=O)[O-])c2O)cc1.

What is the InChIKey of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide?

The InChIKey is RHVOINFMJOSYDU-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H19ClN4O7S/c1-2-34-16-7-9-17(10-8-16)35(32,33)26-19-6-4-3-5-18(19)22(29)25-24-13-14-11-15(23)12-20(21(14)28)27(30)31/h3-13,26,28H,2H2,1H3,(H,25,29)/b24-13-.

What are the key properties of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide?

N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide has a molecular weight of 518.94 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 135562401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).