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

C29H28Cl2N4O3S — CID 98059133

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

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98059133) has the molecular formula C29H28Cl2N4O3S and a molecular weight of 583.54 g/mol. Its IUPAC name is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 98059133
• Molecular Formula: C29H28Cl2N4O3S
• Molecular Weight: 583.54 g/mol
• Exact Mass: 582.13
• IUPAC Name: N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)c2ccccc2C)cc1
• InChI: InChI=1S/C29H28Cl2N4O3S/c1-19-9-12-25(13-10-19)39(37,38)34(27-8-6-5-7-20(27)2)18-29(36)33-32-17-23-15-21(3)35(22(23)4)28-16-24(30)11-14-26(28)31/h5-17H,18H2,1-4H3,(H,33,36)/b32-17-
• InChIKey: DLIYLACTNVICCT-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 N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98059133) is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)c2ccccc2C)cc1.

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

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

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

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)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 N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98059133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).