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

C22H20FN3O5S — CID 1306472

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1
InChIInChI=1S/C22H20FN3O5S/c23-17-1-3-18(4-2-17)26(15-22(27)25-14-16-7-9-24-10-8-16)32(28,29)19-5-6-20-21(13-19)31-12-11-30-20/h1-10,13H,11-12,14-15H2,(H,25,27)
InChIKeyCGOSMBJVGOOJRC-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.50
Rot. Bonds7

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 1306472) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID1306472
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1
InChIInChI=1S/C22H20FN3O5S/c23-17-1-3-18(4-2-17)26(15-22(27)25-14-16-7-9-24-10-8-16)32(28,29)19-5-6-20-21(13-19)31-12-11-30-20/h1-10,13H,11-12,14-15H2,(H,25,27)
InChIKeyCGOSMBJVGOOJRC-UHFFFAOYSA-N
XLogP2.50
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide (CID 1306472) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is CGOSMBJVGOOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c23-17-1-3-18(4-2-17)26(15-22(27)25-14-16-7-9-24-10-8-16)32(28,29)19-5-6-20-21(13-19)31-12-11-30-20/h1-10,13H,11-12,14-15H2,(H,25,27).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 457.48 g/mol, XLogP of 2.50, 7 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-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 1306472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).