2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide

C32H26ClN3O4S — CID 137101847

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 137101847) has the molecular formula C32H26ClN3O4S and a molecular weight of 584.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
• PubChem CID: 137101847
• Molecular Formula: C32H26ClN3O4S
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.13
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C\c2c(O)ccc3ccccc23)cc1
• InChI: InChI=1S/C32H26ClN3O4S/c1-22-10-17-26(18-11-22)41(39,40)36(21-23-12-15-25(33)16-13-23)30-9-5-4-8-28(30)32(38)35-34-20-29-27-7-3-2-6-24(27)14-19-31(29)37/h2-20,37H,21H2,1H3,(H,35,38)/b34-20-
• InChIKey: CAHSKZAPXNOKMT-GXBUFBABSA-N
• XLogP: 6.67
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide (CID 137101847) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C\c2c(O)ccc3ccccc23)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?

The InChIKey is CAHSKZAPXNOKMT-GXBUFBABSA-N. The full InChI is InChI=1S/C32H26ClN3O4S/c1-22-10-17-26(18-11-22)41(39,40)36(21-23-12-15-25(33)16-13-23)30-9-5-4-8-28(30)32(38)35-34-20-29-27-7-3-2-6-24(27)14-19-31(29)37/h2-20,37H,21H2,1H3,(H,35,38)/b34-20-.

What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 584.10 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 137101847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).