2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide

C11H14N2O5S — CID 961759

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide
SMILESCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C11H14N2O5S/c1-12-11(14)6-13(19(2,15)16)8-3-4-9-10(5-8)18-7-17-9/h3-5H,6-7H2,1-2H3,(H,12,14)
InChIKeyXPTQPMHYLKEZCV-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.07
Rot. Bonds4

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide (PubChem CID 961759) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide
PubChem CID961759
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide
SMILESCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C11H14N2O5S/c1-12-11(14)6-13(19(2,15)16)8-3-4-9-10(5-8)18-7-17-9/h3-5H,6-7H2,1-2H3,(H,12,14)
InChIKeyXPTQPMHYLKEZCV-UHFFFAOYSA-N
XLogP-0.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide (CID 961759) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide is CNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide?
The InChIKey is XPTQPMHYLKEZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-12-11(14)6-13(19(2,15)16)8-3-4-9-10(5-8)18-7-17-9/h3-5H,6-7H2,1-2H3,(H,12,14).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide has a molecular weight of 286.31 g/mol, XLogP of -0.07, 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]-N-methylacetamide is sourced from PubChem (CID 961759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).