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

C27H23Cl2N5O5S — CID 98059181

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

2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98059181) has the molecular formula C27H23Cl2N5O5S and a molecular weight of 600.48 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98059181
• Molecular Formula: C27H23Cl2N5O5S
• Molecular Weight: 600.48 g/mol
• Exact Mass: 599.08
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c(C)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C27H23Cl2N5O5S/c1-18-14-20(19(2)33(18)26-15-21(28)12-13-23(26)29)16-30-31-27(35)17-32(24-10-6-7-11-25(24)34(36)37)40(38,39)22-8-4-3-5-9-22/h3-16H,17H2,1-2H3,(H,31,35)/b30-16-
• InChIKey: RZFJIJYHCYSKMG-UHBFCERESA-N
• XLogP: 5.65
• TPSA: 126.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	5.65
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': 'nitro_group', '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-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98059181) is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c(C)n1-c1cc(Cl)ccc1Cl.

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

The InChIKey is RZFJIJYHCYSKMG-UHBFCERESA-N. The full InChI is InChI=1S/C27H23Cl2N5O5S/c1-18-14-20(19(2)33(18)26-15-21(28)12-13-23(26)29)16-30-31-27(35)17-32(24-10-6-7-11-25(24)34(36)37)40(38,39)22-8-4-3-5-9-22/h3-16H,17H2,1-2H3,(H,31,35)/b30-16-.

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

2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 600.48 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98059181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).