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

C31H28ClFN4O7S — CID 126116982

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

N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 126116982) has the molecular formula C31H28ClFN4O7S and a molecular weight of 655.10 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
• PubChem CID: 126116982
• Molecular Formula: C31H28ClFN4O7S
• Molecular Weight: 655.10 g/mol
• Exact Mass: 654.14
• IUPAC Name: N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C31H28ClFN4O7S/c1-42-28-16-15-25(17-29(28)43-2)45(40,41)37(23-11-9-22(33)10-12-23)19-30(38)36-34-18-21-7-13-24(14-8-21)44-20-31(39)35-27-6-4-3-5-26(27)32/h3-18H,19-20H2,1-2H3,(H,35,39)(H,36,38)/b34-18-
• InChIKey: FSVRZSJZGAMFPV-HQDYHJHZSA-N
• XLogP: 4.86
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.10
LogP ≤ 5	4.86
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 N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?

The IUPAC name of N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 126116982) is N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

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

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

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

The InChIKey is FSVRZSJZGAMFPV-HQDYHJHZSA-N. The full InChI is InChI=1S/C31H28ClFN4O7S/c1-42-28-16-15-25(17-29(28)43-2)45(40,41)37(23-11-9-22(33)10-12-23)19-30(38)36-34-18-21-7-13-24(14-8-21)44-20-31(39)35-27-6-4-3-5-26(27)32/h3-18H,19-20H2,1-2H3,(H,35,39)(H,36,38)/b34-18-.

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

N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide has a molecular weight of 655.10 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluoroanilino)acetamide is sourced from PubChem (CID 126116982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).