2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C32H31ClN4O7S — CID 99677227

About 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 99677227) has the molecular formula C32H31ClN4O7S and a molecular weight of 651.14 g/mol. Its IUPAC name is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 99677227
• Molecular Formula: C32H31ClN4O7S
• Molecular Weight: 651.14 g/mol
• Exact Mass: 650.16
• IUPAC Name: 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)Cc2ccccc2)cc1OC
• InChI: InChI=1S/C32H31ClN4O7S/c1-42-29-17-16-26(18-30(29)43-2)45(40,41)37(20-24-8-4-3-5-9-24)21-31(38)36-34-19-23-12-14-25(15-13-23)44-22-32(39)35-28-11-7-6-10-27(28)33/h3-19H,20-22H2,1-2H3,(H,35,39)(H,36,38)/b34-19-
• InChIKey: UJOGLHTXJUDQNZ-FZKWRIDDSA-N
• XLogP: 4.72
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.14
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 99677227) is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)Cc2ccccc2)cc1OC.

What is the InChIKey of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is UJOGLHTXJUDQNZ-FZKWRIDDSA-N. The full InChI is InChI=1S/C32H31ClN4O7S/c1-42-29-17-16-26(18-30(29)43-2)45(40,41)37(20-24-8-4-3-5-9-24)21-31(38)36-34-19-23-12-14-25(15-13-23)44-22-32(39)35-28-11-7-6-10-27(28)33/h3-19H,20-22H2,1-2H3,(H,35,39)(H,36,38)/b34-19-.

What are the key properties of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 651.14 g/mol, XLogP of 4.72, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 99677227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).