2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide

C20H23FN2O6S — CID 2292551

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23FN2O6S/c1-27-10-2-9-22-20(24)14-23(16-5-3-15(21)4-6-16)30(25,26)17-7-8-18-19(13-17)29-12-11-28-18/h3-8,13H,2,9-12,14H2,1H3,(H,22,24)
InChIKeyIGLNQABQZPWLGR-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.94
Rot. Bonds9

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide (PubChem CID 2292551) has the molecular formula C20H23FN2O6S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide
PubChem CID2292551
Molecular FormulaC20H23FN2O6S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23FN2O6S/c1-27-10-2-9-22-20(24)14-23(16-5-3-15(21)4-6-16)30(25,26)17-7-8-18-19(13-17)29-12-11-28-18/h3-8,13H,2,9-12,14H2,1H3,(H,22,24)
InChIKeyIGLNQABQZPWLGR-UHFFFAOYSA-N
XLogP1.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide (CID 2292551) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide?
The InChIKey is IGLNQABQZPWLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6S/c1-27-10-2-9-22-20(24)14-23(16-5-3-15(21)4-6-16)30(25,26)17-7-8-18-19(13-17)29-12-11-28-18/h3-8,13H,2,9-12,14H2,1H3,(H,22,24).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide has a molecular weight of 438.48 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 2292551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).