(2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide

C23H22BrN3O4S — CID 155565773

IUPAC(2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c24-20-8-4-7-19(13-20)14-22(27-31-16-18-5-2-1-3-6-18)23(28)26-15-17-9-11-21(12-10-17)32(25,29)30/h1-13H,14-16H2,(H,26,28)(H2,25,29,30)/b27-22+
InChIKeyHXTTYTRQVRKNOM-HPNDGRJYSA-N
MW516.42 g/mol
LogP3.53
Rot. Bonds9

About (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide

(2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 155565773) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide
PubChem CID155565773
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name(2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c24-20-8-4-7-19(13-20)14-22(27-31-16-18-5-2-1-3-6-18)23(28)26-15-17-9-11-21(12-10-17)32(25,29)30/h1-13H,14-16H2,(H,26,28)(H2,25,29,30)/b27-22+
InChIKeyHXTTYTRQVRKNOM-HPNDGRJYSA-N
XLogP3.53
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide?
The IUPAC name of (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 155565773) is (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide.
What is the SMILES notation for (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide?
The canonical SMILES for (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide is NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1.
What is the InChIKey of (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide?
The InChIKey is HXTTYTRQVRKNOM-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c24-20-8-4-7-19(13-20)14-22(27-31-16-18-5-2-1-3-6-18)23(28)26-15-17-9-11-21(12-10-17)32(25,29)30/h1-13H,14-16H2,(H,26,28)(H2,25,29,30)/b27-22+.
What are the key properties of (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide?
(2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 516.42 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromophenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 155565773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).