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

C21H24BrN3O6S — CID 155549616

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIInChI=1S/C21H24BrN3O6S/c22-17-11-15(6-9-19(17)26)12-18(25-31-20-3-1-2-10-30-20)21(27)24-13-14-4-7-16(8-5-14)32(23,28)29/h4-9,11,20,26H,1-3,10,12-13H2,(H,24,27)(H2,23,28,29)/b25-18+
InChIKeyCPSODRKPODIGBJ-XIEYBQDHSA-N
MW526.41 g/mol
LogP2.56
Rot. Bonds8

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

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 155549616) has the molecular formula C21H24BrN3O6S and a molecular weight of 526.41 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide
PubChem CID155549616
Molecular FormulaC21H24BrN3O6S
Molecular Weight526.41 g/mol
Exact Mass525.06
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIInChI=1S/C21H24BrN3O6S/c22-17-11-15(6-9-19(17)26)12-18(25-31-20-3-1-2-10-30-20)21(27)24-13-14-4-7-16(8-5-14)32(23,28)29/h4-9,11,20,26H,1-3,10,12-13H2,(H,24,27)(H2,23,28,29)/b25-18+
InChIKeyCPSODRKPODIGBJ-XIEYBQDHSA-N
XLogP2.56
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 52.56
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)methyl]propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 155549616) is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide is NS(=O)(=O)c1ccc(CNC(=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)methyl]propanamide?
The InChIKey is CPSODRKPODIGBJ-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H24BrN3O6S/c22-17-11-15(6-9-19(17)26)12-18(25-31-20-3-1-2-10-30-20)21(27)24-13-14-4-7-16(8-5-14)32(23,28)29/h4-9,11,20,26H,1-3,10,12-13H2,(H,24,27)(H2,23,28,29)/b25-18+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide?
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 526.41 g/mol, XLogP of 2.56, 8 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)methyl]propanamide is sourced from PubChem (CID 155549616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).