(NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide

C15H13BrClNO4S — CID 135688610

IUPAC(NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide
SMILESCCOc1cc(/C=N/S(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1O
InChIInChI=1S/C15H13BrClNO4S/c1-2-22-14-8-10(7-13(16)15(14)19)9-18-23(20,21)12-5-3-11(17)4-6-12/h3-9,19H,2H2,1H3/b18-9+
InChIKeyJXQYXODOJVQMLN-GIJQJNRQSA-N
MW418.70 g/mol
LogP4.01
Rot. Bonds5

About (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide

(NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide (PubChem CID 135688610) has the molecular formula C15H13BrClNO4S and a molecular weight of 418.70 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide
PubChem CID135688610
Molecular FormulaC15H13BrClNO4S
Molecular Weight418.70 g/mol
Exact Mass416.94
IUPAC Name(NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide
SMILESCCOc1cc(/C=N/S(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1O
InChIInChI=1S/C15H13BrClNO4S/c1-2-22-14-8-10(7-13(16)15(14)19)9-18-23(20,21)12-5-3-11(17)4-6-12/h3-9,19H,2H2,1H3/b18-9+
InChIKeyJXQYXODOJVQMLN-GIJQJNRQSA-N
XLogP4.01
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873764
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide
CID 135688406
(NZ)-N-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873760
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437
(NZ)-N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518761
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136873392
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136726879
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 136670435
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-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 135605761

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide?
The IUPAC name of (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide (CID 135688610) is (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide?
The canonical SMILES for (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide is CCOc1cc(/C=N/S(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1O.
What is the InChIKey of (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide?
The InChIKey is JXQYXODOJVQMLN-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H13BrClNO4S/c1-2-22-14-8-10(7-13(16)15(14)19)9-18-23(20,21)12-5-3-11(17)4-6-12/h3-9,19H,2H2,1H3/b18-9+.
What are the key properties of (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide?
(NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide has a molecular weight of 418.70 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 135688610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).