2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C29H27Cl3N4O4S — CID 126147690

About 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126147690) has the molecular formula C29H27Cl3N4O4S and a molecular weight of 633.99 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126147690
• Molecular Formula: C29H27Cl3N4O4S
• Molecular Weight: 633.99 g/mol
• Exact Mass: 632.08
• IUPAC Name: 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: CCOc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2cccc(Cl)c2Cl)c1C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H27Cl3N4O4S/c1-4-40-27-11-6-5-9-25(27)35(41(38,39)23-14-12-22(30)13-15-23)18-28(37)34-33-17-21-16-19(2)36(20(21)3)26-10-7-8-24(31)29(26)32/h5-17H,4,18H2,1-3H3,(H,34,37)/b33-17-
• InChIKey: HVOHOSXYMDRYMZ-FZPRHHONSA-N
• XLogP: 6.80
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.99
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126147690) is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CCOc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2cccc(Cl)c2Cl)c1C)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is HVOHOSXYMDRYMZ-FZPRHHONSA-N. The full InChI is InChI=1S/C29H27Cl3N4O4S/c1-4-40-27-11-6-5-9-25(27)35(41(38,39)23-14-12-22(30)13-15-23)18-28(37)34-33-17-21-16-19(2)36(20(21)3)26-10-7-8-24(31)29(26)32/h5-17H,4,18H2,1-3H3,(H,34,37)/b33-17-.

What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 633.99 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126147690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).