N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide

C15H13BrCl2N2O4S — CID 135688406

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2cc(Cl)ccc2Cl)cc(Br)c1O
InChIInChI=1S/C15H13BrCl2N2O4S/c1-2-24-13-6-9(5-11(16)15(13)21)8-19-20-25(22,23)14-7-10(17)3-4-12(14)18/h3-8,20-21H,2H2,1H3/b19-8+
InChIKeyGEIYVIUNAZJEIM-UFWORHAWSA-N
MW468.16 g/mol
LogP4.17
Rot. Bonds6

About N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide (PubChem CID 135688406) has the molecular formula C15H13BrCl2N2O4S and a molecular weight of 468.16 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide
PubChem CID135688406
Molecular FormulaC15H13BrCl2N2O4S
Molecular Weight468.16 g/mol
Exact Mass465.92
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2cc(Cl)ccc2Cl)cc(Br)c1O
InChIInChI=1S/C15H13BrCl2N2O4S/c1-2-24-13-6-9(5-11(16)15(13)21)8-19-20-25(22,23)14-7-10(17)3-4-12(14)18/h3-8,20-21H,2H2,1H3/b19-8+
InChIKeyGEIYVIUNAZJEIM-UFWORHAWSA-N
XLogP4.17
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.16
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136873392
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135606014
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 4521282
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 136873475
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 136670435
(NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide
CID 135688610
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 135605761
5-chloro-N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-2-methoxybenzenesulfonamide
CID 110516997
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136726879
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 135715707

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide (CID 135688406) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2cc(Cl)ccc2Cl)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide?
The InChIKey is GEIYVIUNAZJEIM-UFWORHAWSA-N. The full InChI is InChI=1S/C15H13BrCl2N2O4S/c1-2-24-13-6-9(5-11(16)15(13)21)8-19-20-25(22,23)14-7-10(17)3-4-12(14)18/h3-8,20-21H,2H2,1H3/b19-8+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide has a molecular weight of 468.16 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 135688406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).