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

C27H24ClN5O5S — CID 98059898

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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98059898) has the molecular formula C27H24ClN5O5S and a molecular weight of 566.04 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98059898
• Molecular Formula: C27H24ClN5O5S
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.12
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C27H24ClN5O5S/c1-19-15-21(20(2)32(19)25-8-6-7-22(28)16-25)17-29-30-27(34)18-31(23-11-13-24(14-12-23)33(35)36)39(37,38)26-9-4-3-5-10-26/h3-17H,18H2,1-2H3,(H,30,34)/b29-17-
• InChIKey: GTSAADRELIALPH-RHANQZHGSA-N
• XLogP: 5.00
• TPSA: 126.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	5.00
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)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98059898) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)n1-c1cccc(Cl)c1.

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

The InChIKey is GTSAADRELIALPH-RHANQZHGSA-N. The full InChI is InChI=1S/C27H24ClN5O5S/c1-19-15-21(20(2)32(19)25-8-6-7-22(28)16-25)17-29-30-27(34)18-31(23-11-13-24(14-12-23)33(35)36)39(37,38)26-9-4-3-5-10-26/h3-17H,18H2,1-2H3,(H,30,34)/b29-17-.

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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 566.04 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98059898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).