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

C26H27N3O6S — CID 59166210

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

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59166210) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 59166210
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CCC(O)CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
• InChI: InChI=1S/C26H27N3O6S/c1-2-19(30)15-27-36(32,33)20-9-6-17(7-10-20)21-4-3-5-24(28-21)29-25(31)26(12-13-26)18-8-11-22-23(14-18)35-16-34-22/h3-11,14,19,27,30H,2,12-13,15-16H2,1H3,(H,28,29,31)
• InChIKey: DFPLSJKEEGKKEM-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 59166210) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is CCC(O)CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.

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

The InChIKey is DFPLSJKEEGKKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-2-19(30)15-27-36(32,33)20-9-6-17(7-10-20)21-4-3-5-24(28-21)29-25(31)26(12-13-26)18-8-11-22-23(14-18)35-16-34-22/h3-11,14,19,27,30H,2,12-13,15-16H2,1H3,(H,28,29,31).

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

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59166210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).