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

C27H25N5O6S2 — CID 20747446

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

2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (PubChem CID 20747446) has the molecular formula C27H25N5O6S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
• PubChem CID: 20747446
• Molecular Formula: C27H25N5O6S2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.12
• IUPAC Name: 2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
• SMILES: [H]/N=C(\N)c1cccc(Oc2cc(NS(C)(=O)=O)ccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C27H25N5O6S2/c1-39(34,35)32-20-13-14-23(24(16-20)38-21-6-4-5-18(15-21)26(28)29)27(33)31-19-11-9-17(10-12-19)22-7-2-3-8-25(22)40(30,36)37/h2-16,32H,1H3,(H3,28,29)(H,31,33)(H2,30,36,37)
• InChIKey: GFTDNSMIRBLHTL-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 194.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The IUPAC name of 2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (CID 20747446) is 2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

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

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

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

The InChIKey is GFTDNSMIRBLHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6S2/c1-39(34,35)32-20-13-14-23(24(16-20)38-21-6-4-5-18(15-21)26(28)29)27(33)31-19-11-9-17(10-12-19)22-7-2-3-8-25(22)40(30,36)37/h2-16,32H,1H3,(H3,28,29)(H,31,33)(H2,30,36,37).

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

2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide has a molecular weight of 579.66 g/mol, XLogP of 3.70, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is sourced from PubChem (CID 20747446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).