2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid

C10H11NO6S — CID 1252713

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11NO6S/c1-18(14,15)11(5-10(12)13)7-2-3-8-9(4-7)17-6-16-8/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyMXGFMPSVDSCLME-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.27
Rot. Bonds4

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid (PubChem CID 1252713) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid
PubChem CID1252713
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11NO6S/c1-18(14,15)11(5-10(12)13)7-2-3-8-9(4-7)17-6-16-8/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyMXGFMPSVDSCLME-UHFFFAOYSA-N
XLogP0.27
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid (CID 1252713) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid?
The InChIKey is MXGFMPSVDSCLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-18(14,15)11(5-10(12)13)7-2-3-8-9(4-7)17-6-16-8/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid has a molecular weight of 273.27 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetic acid is sourced from PubChem (CID 1252713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).