3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide

C26H26N4O4S — CID 142166754

IUPAC3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C(\C)C(=O)CN2CCOc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C26H26N4O4S/c1-17(13-18-5-4-6-20(14-18)26(27)28)23(31)16-30-11-12-34-24-15-19(9-10-22(24)30)21-7-2-3-8-25(21)35(29,32)33/h2-10,13-15H,11-12,16H2,1H3,(H3,27,28)(H2,29,32,33)/b17-13+
InChIKeyXANCGOUJDALFPJ-GHRIWEEISA-N
MW490.59 g/mol
LogP3.16
Rot. Bonds7

About 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide

3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide (PubChem CID 142166754) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide
PubChem CID142166754
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C(\C)C(=O)CN2CCOc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C26H26N4O4S/c1-17(13-18-5-4-6-20(14-18)26(27)28)23(31)16-30-11-12-34-24-15-19(9-10-22(24)30)21-7-2-3-8-25(21)35(29,32)33/h2-10,13-15H,11-12,16H2,1H3,(H3,27,28)(H2,29,32,33)/b17-13+
InChIKeyXANCGOUJDALFPJ-GHRIWEEISA-N
XLogP3.16
TPSA139.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide (CID 142166754) is 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C=C(\C)C(=O)CN2CCOc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.
What is the InChIKey of 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide?
The InChIKey is XANCGOUJDALFPJ-GHRIWEEISA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17(13-18-5-4-6-20(14-18)26(27)28)23(31)16-30-11-12-34-24-15-19(9-10-22(24)30)21-7-2-3-8-25(21)35(29,32)33/h2-10,13-15H,11-12,16H2,1H3,(H3,27,28)(H2,29,32,33)/b17-13+.
What are the key properties of 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide?
3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide has a molecular weight of 490.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 142166754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).