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

C32H31ClN4O8S — CID 99681502

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

N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide (PubChem CID 99681502) has the molecular formula C32H31ClN4O8S and a molecular weight of 667.14 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
• PubChem CID: 99681502
• Molecular Formula: C32H31ClN4O8S
• Molecular Weight: 667.14 g/mol
• Exact Mass: 666.16
• IUPAC Name: N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
• SMILES: COc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C32H31ClN4O8S/c1-42-24-14-10-23(11-15-24)37(46(40,41)26-16-17-29(43-2)30(18-26)44-3)20-31(38)36-34-19-22-8-12-25(13-9-22)45-21-32(39)35-28-7-5-4-6-27(28)33/h4-19H,20-21H2,1-3H3,(H,35,39)(H,36,38)/b34-19-
• InChIKey: QXBLZIHDCFVGFC-FZKWRIDDSA-N
• XLogP: 4.73
• TPSA: 144.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.14
LogP ≤ 5	4.73
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-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide?

The IUPAC name of N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide (CID 99681502) is N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide is COc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is QXBLZIHDCFVGFC-FZKWRIDDSA-N. The full InChI is InChI=1S/C32H31ClN4O8S/c1-42-24-14-10-23(11-15-24)37(46(40,41)26-16-17-29(43-2)30(18-26)44-3)20-31(38)36-34-19-22-8-12-25(13-9-22)45-21-32(39)35-28-7-5-4-6-27(28)33/h4-19H,20-21H2,1-3H3,(H,35,39)(H,36,38)/b34-19-.

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

N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide has a molecular weight of 667.14 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide is sourced from PubChem (CID 99681502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).