4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C38H35N3O6S — CID 123219716

About 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 123219716) has the molecular formula C38H35N3O6S and a molecular weight of 661.78 g/mol. Its IUPAC name is 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 123219716
• Molecular Formula: C38H35N3O6S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.22
• IUPAC Name: 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: [H]/N=C(\C)c1ccc(-c2ccc(-c3ccc(CN(C(=O)CN(C)S(=O)(=O)c4ccc(C)cc4)c4ccc(C(=O)O)c(O)c4)cc3)cc2)cc1
• InChI: InChI=1S/C38H35N3O6S/c1-25-4-19-34(20-5-25)48(46,47)40(3)24-37(43)41(33-18-21-35(38(44)45)36(42)22-33)23-27-6-8-29(9-7-27)31-14-16-32(17-15-31)30-12-10-28(11-13-30)26(2)39/h4-22,39,42H,23-24H2,1-3H3,(H,44,45)/b39-26+
• InChIKey: XCMGDTYSWPZIOF-JBFMKSPFSA-N
• XLogP: 6.97
• TPSA: 139.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 123219716) is 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is [H]/N=C(\C)c1ccc(-c2ccc(-c3ccc(CN(C(=O)CN(C)S(=O)(=O)c4ccc(C)cc4)c4ccc(C(=O)O)c(O)c4)cc3)cc2)cc1.

What is the InChIKey of 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is XCMGDTYSWPZIOF-JBFMKSPFSA-N. The full InChI is InChI=1S/C38H35N3O6S/c1-25-4-19-34(20-5-25)48(46,47)40(3)24-37(43)41(33-18-21-35(38(44)45)36(42)22-33)23-27-6-8-29(9-7-27)31-14-16-32(17-15-31)30-12-10-28(11-13-30)26(2)39/h4-22,39,42H,23-24H2,1-3H3,(H,44,45)/b39-26+.

What are the key properties of 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 661.78 g/mol, XLogP of 6.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 123219716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).