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

C33H33ClN4O8S — CID 126034757

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

N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (PubChem CID 126034757) has the molecular formula C33H33ClN4O8S and a molecular weight of 681.17 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
• PubChem CID: 126034757
• Molecular Formula: C33H33ClN4O8S
• Molecular Weight: 681.17 g/mol
• Exact Mass: 680.17
• IUPAC Name: N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
• SMILES: CCOc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C33H33ClN4O8S/c1-4-45-27-14-10-26(11-15-27)38(47(41,42)29-16-17-30(43-2)31(19-29)44-3)21-32(39)37-35-20-23-8-12-28(13-9-23)46-22-33(40)36-25-7-5-6-24(34)18-25/h5-20H,4,21-22H2,1-3H3,(H,36,40)(H,37,39)/b35-20-
• InChIKey: LYGMAECOADXNKE-OJYCWLPVSA-N
• XLogP: 5.12
• TPSA: 144.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.17
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

The IUPAC name of N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (CID 126034757) is N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is CCOc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is LYGMAECOADXNKE-OJYCWLPVSA-N. The full InChI is InChI=1S/C33H33ClN4O8S/c1-4-45-27-14-10-26(11-15-27)38(47(41,42)29-16-17-30(43-2)31(19-29)44-3)21-32(39)37-35-20-23-8-12-28(13-9-23)46-22-33(40)36-25-7-5-6-24(34)18-25/h5-20H,4,21-22H2,1-3H3,(H,36,40)(H,37,39)/b35-20-.

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

N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide has a molecular weight of 681.17 g/mol, XLogP of 5.12, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is sourced from PubChem (CID 126034757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).