2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide

C27H30N2O7S — CID 139783584

About 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide

2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide (PubChem CID 139783584) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
• PubChem CID: 139783584
• Molecular Formula: C27H30N2O7S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
• SMILES: CCCc1nc(CO)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N2O7S/c1-4-5-22-23(13-9-20(15-30)28-22)36-26(19-8-12-24-25(14-19)35-16-34-24)27(31)29-37(32,33)21-10-6-18(7-11-21)17(2)3/h6-14,17,26,30H,4-5,15-16H2,1-3H3,(H,29,31)
• InChIKey: UTFDIOFQIPUQKX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide (CID 139783584) is 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide is CCCc1nc(CO)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide?

The InChIKey is UTFDIOFQIPUQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-4-5-22-23(13-9-20(15-30)28-22)36-26(19-8-12-24-25(14-19)35-16-34-24)27(31)29-37(32,33)21-10-6-18(7-11-21)17(2)3/h6-14,17,26,30H,4-5,15-16H2,1-3H3,(H,29,31).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide?

2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide has a molecular weight of 526.61 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide is sourced from PubChem (CID 139783584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).