N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide

C17H16FNO3S — CID 4790535

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide
SMILESCC(Sc1ccccc1F)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16FNO3S/c1-11(23-16-5-3-2-4-13(16)18)17(20)19-12-6-7-14-15(10-12)22-9-8-21-14/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChIKeyMXZGCVWUHWMYDO-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.72
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide (PubChem CID 4790535) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide
PubChem CID4790535
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide
SMILESCC(Sc1ccccc1F)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16FNO3S/c1-11(23-16-5-3-2-4-13(16)18)17(20)19-12-6-7-14-15(10-12)22-9-8-21-14/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChIKeyMXZGCVWUHWMYDO-UHFFFAOYSA-N
XLogP3.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide (CID 4790535) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide is CC(Sc1ccccc1F)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide?
The InChIKey is MXZGCVWUHWMYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-11(23-16-5-3-2-4-13(16)18)17(20)19-12-6-7-14-15(10-12)22-9-8-21-14/h2-7,10-11H,8-9H2,1H3,(H,19,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide has a molecular weight of 333.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 4790535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).