N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide

C25H25ClN4O8S — CID 126033558

About N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide

N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (PubChem CID 126033558) has the molecular formula C25H25ClN4O8S and a molecular weight of 577.02 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
• PubChem CID: 126033558
• Molecular Formula: C25H25ClN4O8S
• Molecular Weight: 577.02 g/mol
• Exact Mass: 576.11
• IUPAC Name: N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
• SMILES: CCOc1ccc(N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C25H25ClN4O8S/c1-4-38-20-8-5-18(6-9-20)29(39(34,35)21-10-12-23(36-2)24(14-21)37-3)16-25(31)28-27-15-17-13-19(30(32)33)7-11-22(17)26/h5-15H,4,16H2,1-3H3,(H,28,31)/b27-15-
• InChIKey: XKJWRKSUDVBXTC-DICXZTSXSA-N
• XLogP: 4.01
• TPSA: 149.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.02
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
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-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

The IUPAC name of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (CID 126033558) is N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

What is the SMILES notation for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

The canonical SMILES for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is CCOc1ccc(N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

The InChIKey is XKJWRKSUDVBXTC-DICXZTSXSA-N. The full InChI is InChI=1S/C25H25ClN4O8S/c1-4-38-20-8-5-18(6-9-20)29(39(34,35)21-10-12-23(36-2)24(14-21)37-3)16-25(31)28-27-15-17-13-19(30(32)33)7-11-22(17)26/h5-15H,4,16H2,1-3H3,(H,28,31)/b27-15-.

What are the key properties of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide has a molecular weight of 577.02 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is sourced from PubChem (CID 126033558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).