2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

C26H19N3O4S — CID 59871651

IUPAC2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
SMILES[C-]#[N+]c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C26H19N3O4S/c1-28-20-7-6-8-21(17-20)33-24-11-4-2-10-23(24)26(30)29-19-15-13-18(14-16-19)22-9-3-5-12-25(22)34(27,31)32/h2-17H,(H,29,30)(H2,27,31,32)
InChIKeyWESQFVFHEBCLAG-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.60
Rot. Bonds6

About 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (PubChem CID 59871651) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
PubChem CID59871651
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
SMILES[C-]#[N+]c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C26H19N3O4S/c1-28-20-7-6-8-21(17-20)33-24-11-4-2-10-23(24)26(30)29-19-15-13-18(14-16-19)22-9-3-5-12-25(22)34(27,31)32/h2-17H,(H,29,30)(H2,27,31,32)
InChIKeyWESQFVFHEBCLAG-UHFFFAOYSA-N
XLogP5.60
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 22596395
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 142082839
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 73460716
2-phenoxy-N-(4-phenylphenyl)benzamide
CID 7926007
2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide
CID 157373895
2-phenoxy-N-phenylbenzamide
CID 3402306
2-sulfamoyl-N-[4-[3-(trifluoromethyl)phenyl]phenyl]benzamide
CID 71086559
4-(3-amino-4-fluorophenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyridine-3-carboxamide
CID 10183163
4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide
CID 70670862
6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 151427042

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The IUPAC name of 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (CID 59871651) is 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.
What is the SMILES notation for 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The canonical SMILES for 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is [C-]#[N+]c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The InChIKey is WESQFVFHEBCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c1-28-20-7-6-8-21(17-20)33-24-11-4-2-10-23(24)26(30)29-19-15-13-18(14-16-19)22-9-3-5-12-25(22)34(27,31)32/h2-17H,(H,29,30)(H2,27,31,32).
What are the key properties of 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide has a molecular weight of 469.52 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is sourced from PubChem (CID 59871651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).