N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide

C20H20N2O5S2 — CID 58808742

About N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide (PubChem CID 58808742) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide
• PubChem CID: 58808742
• Molecular Formula: C20H20N2O5S2
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.08
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide
• SMILES: CCc1cc(-c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)s2)c(C)[nH]c1=O
• InChI: InChI=1S/C20H20N2O5S2/c1-3-14-9-15(12(2)22-20(14)23)18-6-7-19(28-18)29(24,25)21-10-13-4-5-16-17(8-13)27-11-26-16/h4-9,21H,3,10-11H2,1-2H3,(H,22,23)
• InChIKey: BXQKNBHBRXONOB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 97.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide (CID 58808742) is N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide is CCc1cc(-c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)s2)c(C)[nH]c1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide?

The InChIKey is BXQKNBHBRXONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-3-14-9-15(12(2)22-20(14)23)18-6-7-19(28-18)29(24,25)21-10-13-4-5-16-17(8-13)27-11-26-16/h4-9,21H,3,10-11H2,1-2H3,(H,22,23).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide has a molecular weight of 432.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 58808742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).