2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C21H26N2O8S2 — CID 4965958

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 4965958) has the molecular formula C21H26N2O8S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
• PubChem CID: 4965958
• Molecular Formula: C21H26N2O8S2
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.11
• IUPAC Name: 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
• SMILES: CCN(C(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H26N2O8S2/c1-2-23(16-7-11-32(25,26)15-16)21(24)14-22(13-17-4-3-8-29-17)33(27,28)18-5-6-19-20(12-18)31-10-9-30-19/h3-6,8,12,16H,2,7,9-11,13-15H2,1H3
• InChIKey: VZGVFILKUBADDK-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 123.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?

The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 4965958) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?

The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1.

What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?

The InChIKey is VZGVFILKUBADDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8S2/c1-2-23(16-7-11-32(25,26)15-16)21(24)14-22(13-17-4-3-8-29-17)33(27,28)18-5-6-19-20(12-18)31-10-9-30-19/h3-6,8,12,16H,2,7,9-11,13-15H2,1H3.

What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 498.58 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 4965958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).