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

C29H28Cl2N4O4S — CID 98099758

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

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98099758) has the molecular formula C29H28Cl2N4O4S and a molecular weight of 599.54 g/mol. Its IUPAC name is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 98099758
• Molecular Formula: C29H28Cl2N4O4S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.12
• IUPAC Name: N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H28Cl2N4O4S/c1-19-5-12-26(13-6-19)40(37,38)34(24-8-10-25(39-4)11-9-24)18-29(36)33-32-17-22-15-20(2)35(21(22)3)28-16-23(30)7-14-27(28)31/h5-17H,18H2,1-4H3,(H,33,36)/b32-17-
• InChIKey: NMJSDGFJOGSTCG-KYHGBAKBSA-N
• XLogP: 6.06
• 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	599.54
LogP ≤ 5	6.06
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 N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98099758) is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is NMJSDGFJOGSTCG-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4S/c1-19-5-12-26(13-6-19)40(37,38)34(24-8-10-25(39-4)11-9-24)18-29(36)33-32-17-22-15-20(2)35(21(22)3)28-16-23(30)7-14-27(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-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 599.54 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98099758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).