2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

C25H22Cl3N3O4S — CID 126014004

About 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 126014004) has the molecular formula C25H22Cl3N3O4S and a molecular weight of 566.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
• PubChem CID: 126014004
• Molecular Formula: C25H22Cl3N3O4S
• Molecular Weight: 566.89 g/mol
• Exact Mass: 565.04
• IUPAC Name: 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
• SMILES: C=CCOc1cccc(/C=N\NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C25H22Cl3N3O4S/c1-2-13-35-20-6-3-5-18(14-20)15-29-30-25(32)17-31(16-22-23(27)7-4-8-24(22)28)36(33,34)21-11-9-19(26)10-12-21/h2-12,14-15H,1,13,16-17H2,(H,30,32)/b29-15-
• InChIKey: WGNIJLJUUJINCS-FDVSRXAVSA-N
• XLogP: 5.55
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.89
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 126014004) is 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1cccc(/C=N\NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?

The InChIKey is WGNIJLJUUJINCS-FDVSRXAVSA-N. The full InChI is InChI=1S/C25H22Cl3N3O4S/c1-2-13-35-20-6-3-5-18(14-20)15-29-30-25(32)17-31(16-22-23(27)7-4-8-24(22)28)36(33,34)21-11-9-19(26)10-12-21/h2-12,14-15H,1,13,16-17H2,(H,30,32)/b29-15-.

What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?

2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 566.89 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126014004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).