2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C19H20FNO3S — CID 43028559

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCC(Sc1ccc2c(c1)OCCO2)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C19H20FNO3S/c1-13(19(22)21(2)12-14-4-3-5-15(20)10-14)25-16-6-7-17-18(11-16)24-9-8-23-17/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyASMPYJAYWNPJGT-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.74
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 43028559) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID43028559
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCC(Sc1ccc2c(c1)OCCO2)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C19H20FNO3S/c1-13(19(22)21(2)12-14-4-3-5-15(20)10-14)25-16-6-7-17-18(11-16)24-9-8-23-17/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyASMPYJAYWNPJGT-UHFFFAOYSA-N
XLogP3.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanylpropanoate
CID 78842851
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
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(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide
CID 2606767
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
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N-[(3-fluorophenyl)methyl]-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
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CID 43211988
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
2-[ethyl(methyl)amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 60516816
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8546713
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 46814482
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 43028559) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is CC(Sc1ccc2c(c1)OCCO2)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is ASMPYJAYWNPJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-13(19(22)21(2)12-14-4-3-5-15(20)10-14)25-16-6-7-17-18(11-16)24-9-8-23-17/h3-7,10-11,13H,8-9,12H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 361.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 43028559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).