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

C29H28Cl2N4O3S — CID 98059602

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

2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98059602) has the molecular formula C29H28Cl2N4O3S and a molecular weight of 583.54 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98059602
• Molecular Formula: C29H28Cl2N4O3S
• Molecular Weight: 583.54 g/mol
• Exact Mass: 582.13
• IUPAC Name: 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(C)cc(N(CC(=O)N/N=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H28Cl2N4O3S/c1-19-13-20(2)15-24(14-19)34(39(37,38)25-9-6-5-7-10-25)18-28(36)33-32-17-23-16-21(3)35(22(23)4)27-12-8-11-26(30)29(27)31/h5-17H,18H2,1-4H3,(H,33,36)/b32-17-
• InChIKey: AJOYYQLOJFOEDW-KYHGBAKBSA-N
• XLogP: 6.36
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	6.36
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-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98059602) is 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(C)cc(N(CC(=O)N/N=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)S(=O)(=O)c2ccccc2)c1.

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

The InChIKey is AJOYYQLOJFOEDW-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3S/c1-19-13-20(2)15-24(14-19)34(39(37,38)25-9-6-5-7-10-25)18-28(36)33-32-17-23-16-21(3)35(22(23)4)27-12-8-11-26(30)29(27)31/h5-17H,18H2,1-4H3,(H,33,36)/b32-17-.

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

2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 583.54 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98059602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).