N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide

C22H17Br2Cl2N3O4S — CID 137168117

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide (PubChem CID 137168117) has the molecular formula C22H17Br2Cl2N3O4S and a molecular weight of 650.18 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide
• PubChem CID: 137168117
• Molecular Formula: C22H17Br2Cl2N3O4S
• Molecular Weight: 650.18 g/mol
• Exact Mass: 646.87
• IUPAC Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide
• SMILES: O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C22H17Br2Cl2N3O4S/c23-16-2-6-19(7-3-16)34(32,33)29(12-14-1-5-18(25)10-20(14)26)13-22(31)28-27-11-15-9-17(24)4-8-21(15)30/h1-11,30H,12-13H2,(H,28,31)/b27-11+
• InChIKey: GDPSDPOFKLHEIS-LUOAPIJWSA-N
• XLogP: 5.57
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.18
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide?

The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide (CID 137168117) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide.

What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide?

The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1cc(Br)ccc1O.

What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide?

The InChIKey is GDPSDPOFKLHEIS-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H17Br2Cl2N3O4S/c23-16-2-6-19(7-3-16)34(32,33)29(12-14-1-5-18(25)10-20(14)26)13-22(31)28-27-11-15-9-17(24)4-8-21(15)30/h1-11,30H,12-13H2,(H,28,31)/b27-11+.

What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide?

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide has a molecular weight of 650.18 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide is sourced from PubChem (CID 137168117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).