1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C28H27N5O5S — CID 59165919

About 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59165919) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 59165919
• Molecular Formula: C28H27N5O5S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCCn3ccnc3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C28H27N5O5S/c34-27(28(11-12-28)21-7-10-24-25(17-21)38-19-37-24)32-26-4-1-3-23(31-26)20-5-8-22(9-6-20)39(35,36)30-13-2-15-33-16-14-29-18-33/h1,3-10,14,16-18,30H,2,11-13,15,19H2,(H,31,32,34)
• InChIKey: DVYSGIIOCCOFFK-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 59165919) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCCn3ccnc3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is DVYSGIIOCCOFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c34-27(28(11-12-28)21-7-10-24-25(17-21)38-19-37-24)32-26-4-1-3-23(31-26)20-5-8-22(9-6-20)39(35,36)30-13-2-15-33-16-14-29-18-33/h1,3-10,14,16-18,30H,2,11-13,15,19H2,(H,31,32,34).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59165919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).