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

C21H23FN2O6S — CID 662297

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCC1CCCO1
InChIInChI=1S/C21H23FN2O6S/c22-15-3-5-16(6-4-15)24(14-21(25)23-13-17-2-1-9-28-17)31(26,27)18-7-8-19-20(12-18)30-11-10-29-19/h3-8,12,17H,1-2,9-11,13-14H2,(H,23,25)
InChIKeyHUYDNWFFYLLSSR-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.09
Rot. Bonds7

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 662297) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID662297
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCC1CCCO1
InChIInChI=1S/C21H23FN2O6S/c22-15-3-5-16(6-4-15)24(14-21(25)23-13-17-2-1-9-28-17)31(26,27)18-7-8-19-20(12-18)30-11-10-29-19/h3-8,12,17H,1-2,9-11,13-14H2,(H,23,25)
InChIKeyHUYDNWFFYLLSSR-UHFFFAOYSA-N
XLogP2.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1357592
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 4848561
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94027492
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 1006651
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3121372
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1303995
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767174
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 1075546
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7263423
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006725
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26815378

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide (CID 662297) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCC1CCCO1.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is HUYDNWFFYLLSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6S/c22-15-3-5-16(6-4-15)24(14-21(25)23-13-17-2-1-9-28-17)31(26,27)18-7-8-19-20(12-18)30-11-10-29-19/h3-8,12,17H,1-2,9-11,13-14H2,(H,23,25).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 450.49 g/mol, XLogP of 2.09, 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 662297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).