1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol

C14H21NO5S — CID 112733979

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol
SMILESCN(CCS(C)(=O)=O)CC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO5S/c1-15(5-8-21(2,17)18)10-12(16)11-3-4-13-14(9-11)20-7-6-19-13/h3-4,9,12,16H,5-8,10H2,1-2H3
InChIKeyGJWUNGPJHIQPMS-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.47
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol (PubChem CID 112733979) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol
PubChem CID112733979
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol
SMILESCN(CCS(C)(=O)=O)CC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO5S/c1-15(5-8-21(2,17)18)10-12(16)11-3-4-13-14(9-11)20-7-6-19-13/h3-4,9,12,16H,5-8,10H2,1-2H3
InChIKeyGJWUNGPJHIQPMS-UHFFFAOYSA-N
XLogP0.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol
CID 94455731
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylbutan-2-yl)amino]ethanol
CID 63964682
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 94954558
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
CID 126810721
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethoxy]ethanol
CID 3076624
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537163
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
CID 110371412
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(N-methylanilino)propan-1-ol
CID 82073633

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol (CID 112733979) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol is CN(CCS(C)(=O)=O)CC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol?
The InChIKey is GJWUNGPJHIQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-15(5-8-21(2,17)18)10-12(16)11-3-4-13-14(9-11)20-7-6-19-13/h3-4,9,12,16H,5-8,10H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol has a molecular weight of 315.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol is sourced from PubChem (CID 112733979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).