2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C31H29FN4O6S — CID 126004083

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126004083) has the molecular formula C31H29FN4O6S and a molecular weight of 604.66 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126004083
• Molecular Formula: C31H29FN4O6S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.18
• IUPAC Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)Cc2ccccc2)cc1
• InChI: InChI=1S/C31H29FN4O6S/c1-41-27-15-17-29(18-16-27)43(39,40)36(20-24-5-3-2-4-6-24)21-30(37)35-33-19-23-7-13-28(14-8-23)42-22-31(38)34-26-11-9-25(32)10-12-26/h2-19H,20-22H2,1H3,(H,34,38)(H,35,37)/b33-19+
• InChIKey: GOTYGPFXSRFVFS-HNSNBQBZSA-N
• XLogP: 4.19
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 126004083) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)Cc2ccccc2)cc1.

What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is GOTYGPFXSRFVFS-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H29FN4O6S/c1-41-27-15-17-29(18-16-27)43(39,40)36(20-24-5-3-2-4-6-24)21-30(37)35-33-19-23-7-13-28(14-8-23)42-22-31(38)34-26-11-9-25(32)10-12-26/h2-19H,20-22H2,1H3,(H,34,38)(H,35,37)/b33-19+.

What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 604.66 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126004083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).