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

C28H27N5O4S — CID 18727571

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

2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (PubChem CID 18727571) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
• PubChem CID: 18727571
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
• SMILES: [H]/N=C(\N)c1cccc(Oc2cc(N(C)C)ccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C28H27N5O4S/c1-33(2)21-14-15-24(25(17-21)37-22-7-5-6-19(16-22)27(29)30)28(34)32-20-12-10-18(11-13-20)23-8-3-4-9-26(23)38(31,35)36/h3-17H,1-2H3,(H3,29,30)(H,32,34)(H2,31,35,36)
• InChIKey: SGDFANYHFWCXKR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 151.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The IUPAC name of 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (CID 18727571) is 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The canonical SMILES for 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is [H]/N=C(\N)c1cccc(Oc2cc(N(C)C)ccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.

What is the InChIKey of 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The InChIKey is SGDFANYHFWCXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-33(2)21-14-15-24(25(17-21)37-22-7-5-6-19(16-22)27(29)30)28(34)32-20-12-10-18(11-13-20)23-8-3-4-9-26(23)38(31,35)36/h3-17H,1-2H3,(H3,29,30)(H,32,34)(H2,31,35,36).

What are the key properties of 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide has a molecular weight of 529.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is sourced from PubChem (CID 18727571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).