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

C22H21BrCl2N4O3S — CID 6256044

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

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide (PubChem CID 6256044) has the molecular formula C22H21BrCl2N4O3S and a molecular weight of 572.31 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
• PubChem CID: 6256044
• Molecular Formula: C22H21BrCl2N4O3S
• Molecular Weight: 572.31 g/mol
• Exact Mass: 569.99
• IUPAC Name: N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C22H21BrCl2N4O3S/c1-14-9-16(15(2)29(14)19-6-4-5-17(23)10-19)12-26-27-22(30)13-28(33(3,31)32)21-11-18(24)7-8-20(21)25/h4-12H,13H2,1-3H3,(H,27,30)/b26-12-
• InChIKey: GQLFOHADNZHRPY-ZRGSRPPYSA-N
• XLogP: 5.08
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.31
LogP ≤ 5	5.08
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 N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide (CID 6256044) is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide is Cc1cc(/C=N\NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)n1-c1cccc(Br)c1.

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

The InChIKey is GQLFOHADNZHRPY-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H21BrCl2N4O3S/c1-14-9-16(15(2)29(14)19-6-4-5-17(23)10-19)12-26-27-22(30)13-28(33(3,31)32)21-11-18(24)7-8-20(21)25/h4-12H,13H2,1-3H3,(H,27,30)/b26-12-.

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

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 572.31 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 6256044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).