(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide

C18H19NO3S — CID 2606767

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide
SMILESC[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-13(18(20)19(2)14-6-4-3-5-7-14)23-15-8-9-16-17(12-15)22-11-10-21-16/h3-9,12-13H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyTWUTYOBDPIKJRX-CYBMUJFWSA-N
MW329.42 g/mol
LogP3.60
Rot. Bonds4

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide (PubChem CID 2606767) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide
PubChem CID2606767
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide
SMILESC[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-13(18(20)19(2)14-6-4-3-5-7-14)23-15-8-9-16-17(12-15)22-11-10-21-16/h3-9,12-13H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyTWUTYOBDPIKJRX-CYBMUJFWSA-N
XLogP3.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43028559
(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 2496961
1-(4-benzylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 4561887
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylacetamide
CID 18190703
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide
CID 6967321
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806394
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide (CID 2606767) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide is C[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)N(C)c1ccccc1.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide?
The InChIKey is TWUTYOBDPIKJRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13(18(20)19(2)14-6-4-3-5-7-14)23-15-8-9-16-17(12-15)22-11-10-21-16/h3-9,12-13H,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide has a molecular weight of 329.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 2606767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).