2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

C26H21N5O7S — CID 73460716

About 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (PubChem CID 73460716) has the molecular formula C26H21N5O7S and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
• PubChem CID: 73460716
• Molecular Formula: C26H21N5O7S
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
• SMILES: NC(=NO)c1cccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C26H21N5O7S/c27-25(30-33)17-4-3-5-20(14-17)38-23-13-12-19(31(34)35)15-22(23)26(32)29-18-10-8-16(9-11-18)21-6-1-2-7-24(21)39(28,36)37/h1-15,33H,(H2,27,30)(H,29,32)(H2,28,36,37)
• InChIKey: FYHPDCMZXYCBEM-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 200.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (CID 73460716) is 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

What is the SMILES notation for 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The canonical SMILES for 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is NC(=NO)c1cccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.

What is the InChIKey of 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The InChIKey is FYHPDCMZXYCBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O7S/c27-25(30-33)17-4-3-5-20(14-17)38-23-13-12-19(31(34)35)15-22(23)26(32)29-18-10-8-16(9-11-18)21-6-1-2-7-24(21)39(28,36)37/h1-15,33H,(H2,27,30)(H,29,32)(H2,28,36,37).

What are the key properties of 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide has a molecular weight of 547.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is sourced from PubChem (CID 73460716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).