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

C29H28Cl2N4O5S — CID 98097273

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

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98097273) has the molecular formula C29H28Cl2N4O5S and a molecular weight of 615.54 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98097273
• Molecular Formula: C29H28Cl2N4O5S
• Molecular Weight: 615.54 g/mol
• Exact Mass: 614.12
• IUPAC Name: 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H28Cl2N4O5S/c1-19-14-21(20(2)35(19)22-10-12-25(30)26(31)15-22)17-32-33-29(36)18-34(41(37,38)24-8-6-5-7-9-24)27-16-23(39-3)11-13-28(27)40-4/h5-17H,18H2,1-4H3,(H,33,36)/b32-17-
• InChIKey: MGHYUUQGKYERPA-KYHGBAKBSA-N
• XLogP: 5.76
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98097273) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(OC)c(N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)S(=O)(=O)c2ccccc2)c1.

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

The InChIKey is MGHYUUQGKYERPA-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H28Cl2N4O5S/c1-19-14-21(20(2)35(19)22-10-12-25(30)26(31)15-22)17-32-33-29(36)18-34(41(37,38)24-8-6-5-7-9-24)27-16-23(39-3)11-13-28(27)40-4/h5-17H,18H2,1-4H3,(H,33,36)/b32-17-.

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

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 615.54 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98097273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).