2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid

C10H11NO6S — CID 122068088

IUPAC2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)c1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C10H11NO6S/c1-6(10(12)13)11-18(14,15)8-4-2-3-7-9(8)17-5-16-7/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyGISCOCYBGMOZSU-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.17
Rot. Bonds4

About 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid

2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid (PubChem CID 122068088) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid
PubChem CID122068088
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)c1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C10H11NO6S/c1-6(10(12)13)11-18(14,15)8-4-2-3-7-9(8)17-5-16-7/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyGISCOCYBGMOZSU-UHFFFAOYSA-N
XLogP0.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid
CID 120782366
(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid
CID 120660272
4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid
CID 120782389
2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid
CID 154745228
(2R)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 103862696
1,3-benzodioxole-4-sulfonyl chloride
CID 22500110
2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid
CID 122068116
(2R)-2-[(3-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
CID 54991248
(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
N-(1,3-benzodioxol-4-yl)-N-propan-2-ylacetamide
CID 163258801

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid (CID 122068088) is 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid is CC(NS(=O)(=O)c1cccc2c1OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid?
The InChIKey is GISCOCYBGMOZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-6(10(12)13)11-18(14,15)8-4-2-3-7-9(8)17-5-16-7/h2-4,6,11H,5H2,1H3,(H,12,13).
What are the key properties of 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid?
2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid has a molecular weight of 273.27 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 122068088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).