N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C19H20N4O6S — CID 72717207

About N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 72717207) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 72717207
• Molecular Formula: C19H20N4O6S
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.11
• IUPAC Name: N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: O=c1n(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)nc(-c2ccco2)n1C1CC1
• InChI: InChI=1S/C19H20N4O6S/c24-19-22(21-18(16-2-1-9-27-16)23(19)13-3-4-13)8-7-20-30(25,26)14-5-6-15-17(12-14)29-11-10-28-15/h1-2,5-6,9,12-13,20H,3-4,7-8,10-11H2
• InChIKey: LGDKTCGFHOFEDZ-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 72717207) is N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=c1n(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)nc(-c2ccco2)n1C1CC1.

What is the InChIKey of N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is LGDKTCGFHOFEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c24-19-22(21-18(16-2-1-9-27-16)23(19)13-3-4-13)8-7-20-30(25,26)14-5-6-15-17(12-14)29-11-10-28-15/h1-2,5-6,9,12-13,20H,3-4,7-8,10-11H2.

What are the key properties of N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 432.46 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 72717207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).