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

C29H27Cl3N4O3S — CID 6090447

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

2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 6090447) has the molecular formula C29H27Cl3N4O3S and a molecular weight of 617.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 6090447
• Molecular Formula: C29H27Cl3N4O3S
• Molecular Weight: 617.99 g/mol
• Exact Mass: 616.09
• IUPAC Name: 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H27Cl3N4O3S/c1-20-16-23(21(2)36(20)25-10-13-27(31)28(32)17-25)18-33-34-29(37)19-35(15-14-22-6-4-3-5-7-22)40(38,39)26-11-8-24(30)9-12-26/h3-13,16-18H,14-15,19H2,1-2H3,(H,34,37)/b33-18-
• InChIKey: OISPPCWCVSKOSI-OHUYPAJKSA-N
• XLogP: 6.44
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.99
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 6090447) is 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is OISPPCWCVSKOSI-OHUYPAJKSA-N. The full InChI is InChI=1S/C29H27Cl3N4O3S/c1-20-16-23(21(2)36(20)25-10-13-27(31)28(32)17-25)18-33-34-29(37)19-35(15-14-22-6-4-3-5-7-22)40(38,39)26-11-8-24(30)9-12-26/h3-13,16-18H,14-15,19H2,1-2H3,(H,34,37)/b33-18-.

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

2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 617.99 g/mol, XLogP of 6.44, 10 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-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 6090447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).