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

C14H20N2O5S — CID 3158629

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-4-15(5-2)14(17)9-16(22(3,18)19)11-6-7-12-13(8-11)21-10-20-12/h6-8H,4-5,9-10H2,1-3H3
InChIKeyBXQGYRVBFRNKRJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.05
Rot. Bonds6

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide (PubChem CID 3158629) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide
PubChem CID3158629
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-4-15(5-2)14(17)9-16(22(3,18)19)11-6-7-12-13(8-11)21-10-20-12/h6-8H,4-5,9-10H2,1-3H3
InChIKeyBXQGYRVBFRNKRJ-UHFFFAOYSA-N
XLogP1.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
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,N-diethylacetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide (CID 3158629) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide?
The InChIKey is BXQGYRVBFRNKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-15(5-2)14(17)9-16(22(3,18)19)11-6-7-12-13(8-11)21-10-20-12/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N,N-diethylacetamide has a molecular weight of 328.39 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 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,N-diethylacetamide is sourced from PubChem (CID 3158629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).