(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide

C20H22BrN3O6S — CID 155563017

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIInChI=1S/C20H22BrN3O6S/c21-16-11-13(4-9-18(16)25)12-17(24-30-19-3-1-2-10-29-19)20(26)23-14-5-7-15(8-6-14)31(22,27)28/h4-9,11,19,25H,1-3,10,12H2,(H,23,26)(H2,22,27,28)/b24-17+
InChIKeyWXBYLMYSRZIUAD-JJIBRWJFSA-N
MW512.38 g/mol
LogP2.88
Rot. Bonds7

About (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide (PubChem CID 155563017) has the molecular formula C20H22BrN3O6S and a molecular weight of 512.38 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide
PubChem CID155563017
Molecular FormulaC20H22BrN3O6S
Molecular Weight512.38 g/mol
Exact Mass511.04
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIInChI=1S/C20H22BrN3O6S/c21-16-11-13(4-9-18(16)25)12-17(24-30-19-3-1-2-10-29-19)20(26)23-14-5-7-15(8-6-14)31(22,27)28/h4-9,11,19,25H,1-3,10,12H2,(H,23,26)(H2,22,27,28)/b24-17+
InChIKeyWXBYLMYSRZIUAD-JJIBRWJFSA-N
XLogP2.88
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide (CID 155563017) is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide is NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1.
What is the InChIKey of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is WXBYLMYSRZIUAD-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H22BrN3O6S/c21-16-11-13(4-9-18(16)25)12-17(24-30-19-3-1-2-10-29-19)20(26)23-14-5-7-15(8-6-14)31(22,27)28/h4-9,11,19,25H,1-3,10,12H2,(H,23,26)(H2,22,27,28)/b24-17+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide?
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 512.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 155563017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).