3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid

C12H15NO7S — CID 104936736

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H15NO7S/c1-18-11(12(14)15)7-13-21(16,17)8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6,11,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyJUQWUWVBJWDLHN-UHFFFAOYSA-N
MW317.32 g/mol
LogP-0.16
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid (PubChem CID 104936736) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
PubChem CID104936736
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H15NO7S/c1-18-11(12(14)15)7-13-21(16,17)8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6,11,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyJUQWUWVBJWDLHN-UHFFFAOYSA-N
XLogP-0.16
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90598894
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110663406
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100729524
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid (CID 104936736) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid is COC(CNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid?
The InChIKey is JUQWUWVBJWDLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-18-11(12(14)15)7-13-21(16,17)8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6,11,13H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid has a molecular weight of 317.32 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid is sourced from PubChem (CID 104936736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).