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

C27H24Cl2N4O3S — CID 98060263

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

2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98060263) has the molecular formula C27H24Cl2N4O3S and a molecular weight of 555.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98060263
• Molecular Formula: C27H24Cl2N4O3S
• Molecular Weight: 555.49 g/mol
• Exact Mass: 554.09
• IUPAC Name: 2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H24Cl2N4O3S/c1-19-15-21(20(2)33(19)26-14-13-22(28)16-25(26)29)17-30-31-27(34)18-32(23-9-5-3-6-10-23)37(35,36)24-11-7-4-8-12-24/h3-17H,18H2,1-2H3,(H,31,34)/b30-17-
• InChIKey: PHXIDPSTLVDOAH-LQNQUEJISA-N
• XLogP: 5.75
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	5.75
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)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98060263) is 2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is PHXIDPSTLVDOAH-LQNQUEJISA-N. The full InChI is InChI=1S/C27H24Cl2N4O3S/c1-19-15-21(20(2)33(19)26-14-13-22(28)16-25(26)29)17-30-31-27(34)18-32(23-9-5-3-6-10-23)37(35,36)24-11-7-4-8-12-24/h3-17H,18H2,1-2H3,(H,31,34)/b30-17-.

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

2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 555.49 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98060263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).