2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C24H24ClN3O5S — CID 137076448

About 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 137076448) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 137076448
• Molecular Formula: C24H24ClN3O5S
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.11
• IUPAC Name: 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C24H24ClN3O5S/c1-17-5-3-4-6-19(17)15-28(34(31,32)21-10-8-20(25)9-11-21)16-24(30)27-26-14-18-7-12-22(29)23(13-18)33-2/h3-14,29H,15-16H2,1-2H3,(H,27,30)/b26-14-
• InChIKey: PSNKWUACZJEEFB-WGARJPEWSA-N
• XLogP: 3.70
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 137076448) is 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)ccc1O.

What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is PSNKWUACZJEEFB-WGARJPEWSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-17-5-3-4-6-19(17)15-28(34(31,32)21-10-8-20(25)9-11-21)16-24(30)27-26-14-18-7-12-22(29)23(13-18)33-2/h3-14,29H,15-16H2,1-2H3,(H,27,30)/b26-14-.

What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 501.99 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137076448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).