N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

C16H16Br2N2O4S — CID 135891670

IUPACN-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCCOc1cc(Br)c(Br)c(/C=N\NS(=O)(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C16H16Br2N2O4S/c1-3-24-14-8-13(17)15(18)12(16(14)21)9-19-20-25(22,23)11-6-4-10(2)5-7-11/h4-9,20-21H,3H2,1-2H3/b19-9-
InChIKeyOAWTXGOJCQAXDT-OCKHKDLRSA-N
MW492.19 g/mol
LogP3.94
Rot. Bonds6

About N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 135891670) has the molecular formula C16H16Br2N2O4S and a molecular weight of 492.19 g/mol. Its IUPAC name is N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID135891670
Molecular FormulaC16H16Br2N2O4S
Molecular Weight492.19 g/mol
Exact Mass489.92
IUPAC NameN-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCCOc1cc(Br)c(Br)c(/C=N\NS(=O)(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C16H16Br2N2O4S/c1-3-24-14-8-13(17)15(18)12(16(14)21)9-19-20-25(22,23)11-6-4-10(2)5-7-11/h4-9,20-21H,3H2,1-2H3/b19-9-
InChIKeyOAWTXGOJCQAXDT-OCKHKDLRSA-N
XLogP3.94
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.19
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3,4-dibromo-6-ethoxy-2-[(2-hydroxy-5-methylphenyl)iminomethyl]phenol
CID 5024698
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 1369575
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136849979
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 139301914
N-[(2-ethoxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 3991034
N-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 4518563
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136873392
(NZ)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873764
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 136873475
3,4-dibromo-2-[(3,5-dibromo-4-hydroxyphenyl)iminomethyl]-6-ethoxyphenol
CID 4630823
N-[4-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]phenyl]-3-methylbenzamide
CID 3100006

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 135891670) is N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is CCOc1cc(Br)c(Br)c(/C=N\NS(=O)(=O)c2ccc(C)cc2)c1O.
What is the InChIKey of N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is OAWTXGOJCQAXDT-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H16Br2N2O4S/c1-3-24-14-8-13(17)15(18)12(16(14)21)9-19-20-25(22,23)11-6-4-10(2)5-7-11/h4-9,20-21H,3H2,1-2H3/b19-9-.
What are the key properties of N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 492.19 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135891670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).