N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide

C33H34ClN3O9S — CID 126118158

About N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide (PubChem CID 126118158) has the molecular formula C33H34ClN3O9S and a molecular weight of 684.17 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
• PubChem CID: 126118158
• Molecular Formula: C33H34ClN3O9S
• Molecular Weight: 684.17 g/mol
• Exact Mass: 683.17
• IUPAC Name: N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C33H34ClN3O9S/c1-41-24-11-14-28(42-2)27(17-24)37(47(39,40)25-12-15-29(43-3)32(18-25)45-5)20-33(38)36-35-19-22-10-13-30(31(16-22)44-4)46-21-23-8-6-7-9-26(23)34/h6-19H,20-21H2,1-5H3,(H,36,38)/b35-19-
• InChIKey: CPCKWKMBCIVPOI-KMUKQRDJSA-N
• XLogP: 5.31
• TPSA: 134.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.17
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?

The IUPAC name of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide (CID 126118158) is N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide.

What is the SMILES notation for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?

The canonical SMILES for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide is COc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?

The InChIKey is CPCKWKMBCIVPOI-KMUKQRDJSA-N. The full InChI is InChI=1S/C33H34ClN3O9S/c1-41-24-11-14-28(42-2)27(17-24)37(47(39,40)25-12-15-29(43-3)32(18-25)45-5)20-33(38)36-35-19-22-10-13-30(31(16-22)44-4)46-21-23-8-6-7-9-26(23)34/h6-19H,20-21H2,1-5H3,(H,36,38)/b35-19-.

What are the key properties of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide?

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide has a molecular weight of 684.17 g/mol, XLogP of 5.31, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide is sourced from PubChem (CID 126118158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).