N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide

C19H22BrN3O5S — CID 6876898

IUPACN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C/c1cc(Br)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C19H22BrN3O5S/c1-4-28-18-8-6-5-7-16(18)23(29(3,25)26)13-19(24)22-21-12-14-11-15(20)9-10-17(14)27-2/h5-12H,4,13H2,1-3H3,(H,22,24)/b21-12+
InChIKeyXPMKMJULJGBIEG-CIAFOILYSA-N
MW484.37 g/mol
LogP2.77
Rot. Bonds9

About N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 6876898) has the molecular formula C19H22BrN3O5S and a molecular weight of 484.37 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
PubChem CID6876898
Molecular FormulaC19H22BrN3O5S
Molecular Weight484.37 g/mol
Exact Mass483.05
IUPAC NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C/c1cc(Br)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C19H22BrN3O5S/c1-4-28-18-8-6-5-7-16(18)23(29(3,25)26)13-19(24)22-21-12-14-11-15(20)9-10-17(14)27-2/h5-12H,4,13H2,1-3H3,(H,22,24)/b21-12+
InChIKeyXPMKMJULJGBIEG-CIAFOILYSA-N
XLogP2.77
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide (CID 6876898) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)N/N=C/c1cc(Br)ccc1OC)S(C)(=O)=O.
What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is XPMKMJULJGBIEG-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22BrN3O5S/c1-4-28-18-8-6-5-7-16(18)23(29(3,25)26)13-19(24)22-21-12-14-11-15(20)9-10-17(14)27-2/h5-12H,4,13H2,1-3H3,(H,22,24)/b21-12+.
What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide?
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 484.37 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 6876898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).