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

C25H25N3O6S — CID 16678520

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

1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 16678520) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 16678520
• Molecular Formula: C25H25N3O6S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.15
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CN(CCO)S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
• InChI: InChI=1S/C25H25N3O6S/c1-28(13-14-29)35(31,32)19-8-5-17(6-9-19)20-3-2-4-23(26-20)27-24(30)25(11-12-25)18-7-10-21-22(15-18)34-16-33-21/h2-10,15,29H,11-14,16H2,1H3,(H,26,27,30)
• InChIKey: VDHBKJWZYWFQND-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 16678520) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is CN(CCO)S(=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-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is VDHBKJWZYWFQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-28(13-14-29)35(31,32)19-8-5-17(6-9-19)20-3-2-4-23(26-20)27-24(30)25(11-12-25)18-7-10-21-22(15-18)34-16-33-21/h2-10,15,29H,11-14,16H2,1H3,(H,26,27,30).

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

1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 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-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 16678520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).