N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide

C18H21BrN2O4S — CID 136873475

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2c(C)cc(C)cc2C)cc(Br)c1O
InChIInChI=1S/C18H21BrN2O4S/c1-5-25-16-9-14(8-15(19)17(16)22)10-20-21-26(23,24)18-12(3)6-11(2)7-13(18)4/h6-10,21-22H,5H2,1-4H3/b20-10+
InChIKeyIJPRFGUJJDIKFP-KEBDBYFISA-N
MW441.35 g/mol
LogP3.79
Rot. Bonds6

About N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 136873475) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
PubChem CID136873475
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2c(C)cc(C)cc2C)cc(Br)c1O
InChIInChI=1S/C18H21BrN2O4S/c1-5-25-16-9-14(8-15(19)17(16)22)10-20-21-26(23,24)18-12(3)6-11(2)7-13(18)4/h6-10,21-22H,5H2,1-4H3/b20-10+
InChIKeyIJPRFGUJJDIKFP-KEBDBYFISA-N
XLogP3.79
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.79
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

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5-dichlorobenzenesulfonamide
CID 135688406
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135881814
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
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
(NZ)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873764
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136807813
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide (CID 136873475) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2c(C)cc(C)cc2C)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is IJPRFGUJJDIKFP-KEBDBYFISA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-5-25-16-9-14(8-15(19)17(16)22)10-20-21-26(23,24)18-12(3)6-11(2)7-13(18)4/h6-10,21-22H,5H2,1-4H3/b20-10+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 441.35 g/mol, XLogP of 3.79, 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]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 136873475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).