2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C31H29ClN4O7S — CID 124631557

About 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 124631557) has the molecular formula C31H29ClN4O7S and a molecular weight of 637.11 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 124631557
• Molecular Formula: C31H29ClN4O7S
• Molecular Weight: 637.11 g/mol
• Exact Mass: 636.14
• IUPAC Name: 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1
• InChI: InChI=1S/C31H29ClN4O7S/c1-41-26-13-7-24(8-14-26)34-31(38)21-43-28-11-3-22(4-12-28)19-33-35-30(37)20-36(25-9-5-23(32)6-10-25)44(39,40)29-17-15-27(42-2)16-18-29/h3-19H,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19-
• InChIKey: RAWYOIBSJSVVIF-APTWKGOFSA-N
• XLogP: 4.72
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.11
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-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 124631557) is 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is COc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1.

What is the InChIKey of 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is RAWYOIBSJSVVIF-APTWKGOFSA-N. The full InChI is InChI=1S/C31H29ClN4O7S/c1-41-26-13-7-24(8-14-26)34-31(38)21-43-28-11-3-22(4-12-28)19-33-35-30(37)20-36(25-9-5-23(32)6-10-25)44(39,40)29-17-15-27(42-2)16-18-29/h3-19H,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19-.

What are the key properties of 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 637.11 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124631557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).