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

C22H20Cl4N4O3S — CID 126032799

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

2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126032799) has the molecular formula C22H20Cl4N4O3S and a molecular weight of 562.31 g/mol. Its IUPAC name is 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126032799
• Molecular Formula: C22H20Cl4N4O3S
• Molecular Weight: 562.31 g/mol
• Exact Mass: 560.00
• IUPAC Name: 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)n1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H20Cl4N4O3S/c1-13-9-15(14(2)30(13)19-6-4-5-18(25)22(19)26)11-27-28-21(31)12-29(34(3,32)33)20-10-16(23)7-8-17(20)24/h4-11H,12H2,1-3H3,(H,28,31)/b27-11-
• InChIKey: KSVAMVBUBCHPOY-BCHBDCPOSA-N
• XLogP: 5.62
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.31
LogP ≤ 5	5.62
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-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126032799) is 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)n1-c1cccc(Cl)c1Cl.

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

The InChIKey is KSVAMVBUBCHPOY-BCHBDCPOSA-N. The full InChI is InChI=1S/C22H20Cl4N4O3S/c1-13-9-15(14(2)30(13)19-6-4-5-18(25)22(19)26)11-27-28-21(31)12-29(34(3,32)33)20-10-16(23)7-8-17(20)24/h4-11H,12H2,1-3H3,(H,28,31)/b27-11-.

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

2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 562.31 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126032799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).