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

C29H32N4O6S — CID 16679714

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

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 16679714) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 16679714
• Molecular Formula: C29H32N4O6S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C29H32N4O6S/c34-28(29(11-12-29)22-7-10-25-26(19-22)39-20-38-25)32-27-4-1-3-24(31-27)21-5-8-23(9-6-21)40(35,36)30-13-2-14-33-15-17-37-18-16-33/h1,3-10,19,30H,2,11-18,20H2,(H,31,32,34)
• InChIKey: ZQDFJYIZAZPHOX-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.15
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-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 16679714) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.

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

The InChIKey is ZQDFJYIZAZPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S/c34-28(29(11-12-29)22-7-10-25-26(19-22)39-20-38-25)32-27-4-1-3-24(31-27)21-5-8-23(9-6-21)40(35,36)30-13-2-14-33-15-17-37-18-16-33/h1,3-10,19,30H,2,11-18,20H2,(H,31,32,34).

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

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 3.15, 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-morpholin-4-ylpropylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 16679714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).