(2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide

C20H22BrN3O5S — CID 155555584

IUPAC(2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1
InChIInChI=1S/C20H22BrN3O5S/c21-15-5-3-4-14(12-15)13-18(24-29-19-6-1-2-11-28-19)20(25)23-16-7-9-17(10-8-16)30(22,26)27/h3-5,7-10,12,19H,1-2,6,11,13H2,(H,23,25)(H2,22,26,27)/b24-18+
InChIKeyGMZUNHQCYFRQBT-HKOYGPOVSA-N
MW496.38 g/mol
LogP3.18
Rot. Bonds7

About (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide

(2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide (PubChem CID 155555584) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide
PubChem CID155555584
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Name(2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1
InChIInChI=1S/C20H22BrN3O5S/c21-15-5-3-4-14(12-15)13-18(24-29-19-6-1-2-11-28-19)20(25)23-16-7-9-17(10-8-16)30(22,26)27/h3-5,7-10,12,19H,1-2,6,11,13H2,(H,23,25)(H2,22,26,27)/b24-18+
InChIKeyGMZUNHQCYFRQBT-HKOYGPOVSA-N
XLogP3.18
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide (CID 155555584) is (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide is NS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1.
What is the InChIKey of (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is GMZUNHQCYFRQBT-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c21-15-5-3-4-14(12-15)13-18(24-29-19-6-1-2-11-28-19)20(25)23-16-7-9-17(10-8-16)30(22,26)27/h3-5,7-10,12,19H,1-2,6,11,13H2,(H,23,25)(H2,22,26,27)/b24-18+.
What are the key properties of (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide?
(2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 496.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromophenyl)-2-(oxan-2-yloxyimino)-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 155555584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).