2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide

C24H22BrCl2N3O5S — CID 126373385

About 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126373385) has the molecular formula C24H22BrCl2N3O5S and a molecular weight of 615.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 126373385
• Molecular Formula: C24H22BrCl2N3O5S
• Molecular Weight: 615.33 g/mol
• Exact Mass: 612.98
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(/C=N/NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
• InChI: InChI=1S/C24H22BrCl2N3O5S/c1-34-22-10-4-16(12-23(22)35-2)13-28-29-24(31)15-30(14-17-3-9-20(26)21(27)11-17)36(32,33)19-7-5-18(25)6-8-19/h3-13H,14-15H2,1-2H3,(H,29,31)/b28-13+
• InChIKey: KMJBMEADECUVPI-XODNFHPESA-N
• XLogP: 5.11
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.33
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide (CID 126373385) is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)cc1OC.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?

The InChIKey is KMJBMEADECUVPI-XODNFHPESA-N. The full InChI is InChI=1S/C24H22BrCl2N3O5S/c1-34-22-10-4-16(12-23(22)35-2)13-28-29-24(31)15-30(14-17-3-9-20(26)21(27)11-17)36(32,33)19-7-5-18(25)6-8-19/h3-13H,14-15H2,1-2H3,(H,29,31)/b28-13+.

What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 615.33 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126373385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).