[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

C19H17F2NO5S — CID 8737452

IUPAC[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H17F2NO5S/c1-11(19(24)22-18-13(20)3-2-4-14(18)21)27-17(23)10-28-12-5-6-15-16(9-12)26-8-7-25-15/h2-6,9,11H,7-8,10H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyXHIIKILHFLPHRF-NSHDSACASA-N
MW409.41 g/mol
LogP3.40
Rot. Bonds6

About [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (PubChem CID 8737452) has the molecular formula C19H17F2NO5S and a molecular weight of 409.41 g/mol. Its IUPAC name is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
PubChem CID8737452
Molecular FormulaC19H17F2NO5S
Molecular Weight409.41 g/mol
Exact Mass409.08
IUPAC Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H17F2NO5S/c1-11(19(24)22-18-13(20)3-2-4-14(18)21)27-17(23)10-28-12-5-6-15-16(9-12)26-8-7-25-15/h2-6,9,11H,7-8,10H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyXHIIKILHFLPHRF-NSHDSACASA-N
XLogP3.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 46629694
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525030
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737517
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737434
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 40854895
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737413
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871968
[2-(2-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872021
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871971
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (CID 8737452) is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is C[C@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The InChIKey is XHIIKILHFLPHRF-NSHDSACASA-N. The full InChI is InChI=1S/C19H17F2NO5S/c1-11(19(24)22-18-13(20)3-2-4-14(18)21)27-17(23)10-28-12-5-6-15-16(9-12)26-8-7-25-15/h2-6,9,11H,7-8,10H2,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate has a molecular weight of 409.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is sourced from PubChem (CID 8737452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).