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

C17H18BrN3O5S — CID 155565283

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIInChI=1S/C17H18BrN3O5S/c18-14-9-12(3-6-16(14)22)10-15(21-24)17(23)20-8-7-11-1-4-13(5-2-11)27(19,25)26/h1-6,9,22,24H,7-8,10H2,(H,20,23)(H2,19,25,26)/b21-15+
InChIKeyFRCCNEXCBPNWQH-RCCKNPSSSA-N
MW456.32 g/mol
LogP1.53
Rot. Bonds7

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

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 155565283) has the molecular formula C17H18BrN3O5S and a molecular weight of 456.32 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID155565283
Molecular FormulaC17H18BrN3O5S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIInChI=1S/C17H18BrN3O5S/c18-14-9-12(3-6-16(14)22)10-15(21-24)17(23)20-8-7-11-1-4-13(5-2-11)27(19,25)26/h1-6,9,22,24H,7-8,10H2,(H,20,23)(H2,19,25,26)/b21-15+
InChIKeyFRCCNEXCBPNWQH-RCCKNPSSSA-N
XLogP1.53
TPSA142.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 155565283) is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1.
What is the InChIKey of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is FRCCNEXCBPNWQH-RCCKNPSSSA-N. The full InChI is InChI=1S/C17H18BrN3O5S/c18-14-9-12(3-6-16(14)22)10-15(21-24)17(23)20-8-7-11-1-4-13(5-2-11)27(19,25)26/h1-6,9,22,24H,7-8,10H2,(H,20,23)(H2,19,25,26)/b21-15+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 456.32 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 155565283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).