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

C16H16BrN3O5S — CID 155562766

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIInChI=1S/C16H16BrN3O5S/c17-13-7-11(3-6-15(13)21)8-14(20-23)16(22)19-9-10-1-4-12(5-2-10)26(18,24)25/h1-7,21,23H,8-9H2,(H,19,22)(H2,18,24,25)/b20-14+
InChIKeyAMSIPNAIOBBWAD-XSFVSMFZSA-N
MW442.29 g/mol
LogP1.49
Rot. Bonds6

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

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 155562766) has the molecular formula C16H16BrN3O5S and a molecular weight of 442.29 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide
PubChem CID155562766
Molecular FormulaC16H16BrN3O5S
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIInChI=1S/C16H16BrN3O5S/c17-13-7-11(3-6-15(13)21)8-14(20-23)16(22)19-9-10-1-4-12(5-2-10)26(18,24)25/h1-7,21,23H,8-9H2,(H,19,22)(H2,18,24,25)/b20-14+
InChIKeyAMSIPNAIOBBWAD-XSFVSMFZSA-N
XLogP1.49
TPSA142.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 51.49
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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Related Compounds

CID 6400741
CID 6400741
CID 21726402
CID 21726402
CID 155516550
CID 155516550
CID 155520652
CID 155520652
CID 155565283
CID 155565283
CID 142468585
CID 142468585
CID 6399893
CID 6399893
CID 15338206
CID 15338206
CID 15338207
CID 15338207
CID 155517544
CID 155517544
CID 155524852
CID 155524852
CID 155540629
CID 155540629

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 155562766) is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide is NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1.
What is the InChIKey of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide?
The InChIKey is AMSIPNAIOBBWAD-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H16BrN3O5S/c17-13-7-11(3-6-15(13)21)8-14(20-23)16(22)19-9-10-1-4-12(5-2-10)26(18,24)25/h1-7,21,23H,8-9H2,(H,19,22)(H2,18,24,25)/b20-14+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide?
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 442.29 g/mol, XLogP of 1.49, 6 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-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 155562766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).