2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid

C11H11NO6S — CID 861495

IUPAC2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid
SMILESO=C(O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO6S/c13-10(4-19(16)5-11(14)15)12-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6H2,(H,12,13)(H,14,15)
InChIKeyABHAISRFDMHVAA-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.19
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid (PubChem CID 861495) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid
PubChem CID861495
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid
SMILESO=C(O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO6S/c13-10(4-19(16)5-11(14)15)12-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6H2,(H,12,13)(H,14,15)
InChIKeyABHAISRFDMHVAA-UHFFFAOYSA-N
XLogP0.19
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide
CID 40580869
2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
CID 3182163
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
CID 98092088
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide
CID 3182020
N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide
CID 118869832

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid (CID 861495) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid is O=C(O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid?
The InChIKey is ABHAISRFDMHVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S/c13-10(4-19(16)5-11(14)15)12-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid?
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid has a molecular weight of 285.28 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid is sourced from PubChem (CID 861495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).