2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C34H35N5O6S — CID 99653408

About 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 99653408) has the molecular formula C34H35N5O6S and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 99653408
• Molecular Formula: C34H35N5O6S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.23
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C34H35N5O6S/c1-25-8-12-30(13-9-25)37-34(42)24-45-31-16-10-28(11-17-31)22-35-38-33(41)23-39(21-20-27-6-4-3-5-7-27)46(43,44)32-18-14-29(15-19-32)36-26(2)40/h3-19,22H,20-21,23-24H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/b35-22+
• InChIKey: UYPXTLWLNQUWRJ-FADJLKOXSA-N
• XLogP: 4.35
• TPSA: 146.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
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-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 99653408) is 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is UYPXTLWLNQUWRJ-FADJLKOXSA-N. The full InChI is InChI=1S/C34H35N5O6S/c1-25-8-12-30(13-9-25)37-34(42)24-45-31-16-10-28(11-17-31)22-35-38-33(41)23-39(21-20-27-6-4-3-5-7-27)46(43,44)32-18-14-29(15-19-32)36-26(2)40/h3-19,22H,20-21,23-24H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/b35-22+.

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 641.75 g/mol, XLogP of 4.35, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 99653408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).