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

C21H18FN3O5S — CID 1085660

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1
InChIInChI=1S/C21H18FN3O5S/c22-15-3-5-17(6-4-15)25(14-21(26)24-16-2-1-9-23-13-16)31(27,28)18-7-8-19-20(12-18)30-11-10-29-19/h1-9,12-13H,10-11,14H2,(H,24,26)
InChIKeyABLOCDDPSLNZIK-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.83
Rot. Bonds6

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide (PubChem CID 1085660) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide
PubChem CID1085660
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1
InChIInChI=1S/C21H18FN3O5S/c22-15-3-5-17(6-4-15)25(14-21(26)24-16-2-1-9-23-13-16)31(27,28)18-7-8-19-20(12-18)30-11-10-29-19/h1-9,12-13H,10-11,14H2,(H,24,26)
InChIKeyABLOCDDPSLNZIK-UHFFFAOYSA-N
XLogP2.83
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-Dimethoxy-N-pyridin-3-yl-benzenesulfonamide
CID 778317
N-(pyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 722533
2-(4-Ethoxy-benzenesulfonylamino)-N-pyridin-2-ylmethyl-propionamide
CID 6493067
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-3-ylmethyl)acetamide
CID 989151
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide
CID 1306472
2-[Benzenesulfonyl-(2-methoxy-phenyl)-amino]-N-pyridin-3-yl-acetamide
CID 1139748
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-pyridinylsulfonyl)piperazine
CID 25243746
4-(2-methoxyphenoxy)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 983975
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 1072969
2-{[(4-ethoxyphenyl)sulfonyl]phenylamino}-N-(3-pyridyl)acetamide
CID 1084914
2-[(4-Ethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-pyridin-3-yl-acetamide
CID 1085939
4-(2-methoxyphenoxy)-N-(3-pyridinyl)benzenesulfonamide
CID 1281364

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide (CID 1085660) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide?
The InChIKey is ABLOCDDPSLNZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c22-15-3-5-17(6-4-15)25(14-21(26)24-16-2-1-9-23-13-16)31(27,28)18-7-8-19-20(12-18)30-11-10-29-19/h1-9,12-13H,10-11,14H2,(H,24,26).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-pyridin-3-ylacetamide has a molecular weight of 443.46 g/mol, XLogP of 2.83, 6 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-3-ylacetamide is sourced from PubChem (CID 1085660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).