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

C28H25Cl3N4O4S — CID 126137020

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

2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126137020) has the molecular formula C28H25Cl3N4O4S and a molecular weight of 619.96 g/mol. Its IUPAC name is 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126137020
• Molecular Formula: C28H25Cl3N4O4S
• Molecular Weight: 619.96 g/mol
• Exact Mass: 618.07
• IUPAC Name: 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C28H25Cl3N4O4S/c1-18-13-20(19(2)35(18)23-7-12-26(30)27(31)15-23)16-32-33-28(36)17-34(22-6-4-5-21(29)14-22)40(37,38)25-10-8-24(39-3)9-11-25/h4-16H,17H2,1-3H3,(H,33,36)/b32-16-
• InChIKey: XPDLVWUQNRKERD-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-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126137020) is 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)c2cccc(Cl)c2)cc1.

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

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

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

2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-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-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126137020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).