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

C22H26BrN3O6S — CID 155524852

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIInChI=1S/C22H26BrN3O6S/c23-18-13-16(6-9-20(18)27)14-19(26-32-21-3-1-2-12-31-21)22(28)25-11-10-15-4-7-17(8-5-15)33(24,29)30/h4-9,13,21,27H,1-3,10-12,14H2,(H,25,28)(H2,24,29,30)/b26-19+
InChIKeyQCNUSTXPCIILJP-LGUFXXKBSA-N
MW540.44 g/mol
LogP2.60
Rot. Bonds9

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

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 155524852) has the molecular formula C22H26BrN3O6S and a molecular weight of 540.44 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID155524852
Molecular FormulaC22H26BrN3O6S
Molecular Weight540.44 g/mol
Exact Mass539.07
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIInChI=1S/C22H26BrN3O6S/c23-18-13-16(6-9-20(18)27)14-19(26-32-21-3-1-2-12-31-21)22(28)25-11-10-15-4-7-17(8-5-15)33(24,29)30/h4-9,13,21,27H,1-3,10-12,14H2,(H,25,28)(H2,24,29,30)/b26-19+
InChIKeyQCNUSTXPCIILJP-LGUFXXKBSA-N
XLogP2.60
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.44
LogP ≤ 52.60
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-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 155524852) is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is NS(=O)(=O)c1ccc(CCNC(=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-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is QCNUSTXPCIILJP-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H26BrN3O6S/c23-18-13-16(6-9-20(18)27)14-19(26-32-21-3-1-2-12-31-21)22(28)25-11-10-15-4-7-17(8-5-15)33(24,29)30/h4-9,13,21,27H,1-3,10-12,14H2,(H,25,28)(H2,24,29,30)/b26-19+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 540.44 g/mol, XLogP of 2.60, 9 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-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 155524852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).