2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C28H25Cl3N4O4S — CID 98091664

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98091664) has the molecular formula C28H25Cl3N4O4S and a molecular weight of 619.96 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98091664
• Molecular Formula: C28H25Cl3N4O4S
• Molecular Weight: 619.96 g/mol
• Exact Mass: 618.07
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)S(=O)(=O)c2ccccc2)cc1Cl
• InChI: InChI=1S/C28H25Cl3N4O4S/c1-18-13-20(19(2)35(18)26-14-21(29)9-11-24(26)30)16-32-33-28(36)17-34(22-10-12-27(39-3)25(31)15-22)40(37,38)23-7-5-4-6-8-23/h4-16H,17H2,1-3H3,(H,33,36)/b32-16-
• InChIKey: ZYLHLJFFDZTGQV-ZMGVVAQMSA-N
• XLogP: 6.41
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.96
LogP ≤ 5	6.41
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-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98091664) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)S(=O)(=O)c2ccccc2)cc1Cl.

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

The InChIKey is ZYLHLJFFDZTGQV-ZMGVVAQMSA-N. The full InChI is InChI=1S/C28H25Cl3N4O4S/c1-18-13-20(19(2)35(18)26-14-21(29)9-11-24(26)30)16-32-33-28(36)17-34(22-10-12-27(39-3)25(31)15-22)40(37,38)23-7-5-4-6-8-23/h4-16H,17H2,1-3H3,(H,33,36)/b32-16-.

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

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 619.96 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98091664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).