4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide

C33H38N6O6S2 — CID 22002072

About 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide

4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide (PubChem CID 22002072) has the molecular formula C33H38N6O6S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide
• PubChem CID: 22002072
• Molecular Formula: C33H38N6O6S2
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.23
• IUPAC Name: 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(S(=O)(=O)NCc2cccc(OCCCCCOc3cccc(CNS(=O)(=O)c4ccc(/C(N)=N/[H])cc4)c3)c2)cc1
• InChI: InChI=1S/C33H38N6O6S2/c34-32(35)26-10-14-30(15-11-26)46(40,41)38-22-24-6-4-8-28(20-24)44-18-2-1-3-19-45-29-9-5-7-25(21-29)23-39-47(42,43)31-16-12-27(13-17-31)33(36)37/h4-17,20-21,38-39H,1-3,18-19,22-23H2,(H3,34,35)(H3,36,37)
• InChIKey: NMEKPRQGBWIMGR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 210.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide?

The IUPAC name of 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide (CID 22002072) is 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide.

What is the SMILES notation for 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide?

The canonical SMILES for 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(S(=O)(=O)NCc2cccc(OCCCCCOc3cccc(CNS(=O)(=O)c4ccc(/C(N)=N/[H])cc4)c3)c2)cc1.

What is the InChIKey of 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide?

The InChIKey is NMEKPRQGBWIMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S2/c34-32(35)26-10-14-30(15-11-26)46(40,41)38-22-24-6-4-8-28(20-24)44-18-2-1-3-19-45-29-9-5-7-25(21-29)23-39-47(42,43)31-16-12-27(13-17-31)33(36)37/h4-17,20-21,38-39H,1-3,18-19,22-23H2,(H3,34,35)(H3,36,37).

What are the key properties of 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide?

4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide has a molecular weight of 678.84 g/mol, XLogP of 3.84, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide is sourced from PubChem (CID 22002072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).