N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide

C19H22BrN3O4S — CID 5348824

IUPACN-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C19H22BrN3O4S/c1-4-27-18-11-6-5-10-17(18)23(28(3,25)26)13-19(24)22-21-14(2)15-8-7-9-16(20)12-15/h5-12H,4,13H2,1-3H3,(H,22,24)/b21-14+
InChIKeyWQMJYXMHRYAWRI-KGENOOAVSA-N
MW468.37 g/mol
LogP3.15
Rot. Bonds8

About N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide

N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 5348824) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
PubChem CID5348824
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC NameN-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C19H22BrN3O4S/c1-4-27-18-11-6-5-10-17(18)23(28(3,25)26)13-19(24)22-21-14(2)15-8-7-9-16(20)12-15/h5-12H,4,13H2,1-3H3,(H,22,24)/b21-14+
InChIKeyWQMJYXMHRYAWRI-KGENOOAVSA-N
XLogP3.15
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide (CID 5348824) is N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is WQMJYXMHRYAWRI-KGENOOAVSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c1-4-27-18-11-6-5-10-17(18)23(28(3,25)26)13-19(24)22-21-14(2)15-8-7-9-16(20)12-15/h5-12H,4,13H2,1-3H3,(H,22,24)/b21-14+.
What are the key properties of N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide?
N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 468.37 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 5348824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).