2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine

C12H15NO4S — CID 102569467

IUPAC2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
SMILESCCS(=O)(=O)C1C(N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4S/c1-2-18(14,15)12-10(11(12)13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10-12H,2,6,13H2,1H3
InChIKeyBWXFFAYEROOJEF-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.64
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine

2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine (PubChem CID 102569467) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
PubChem CID102569467
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
SMILESCCS(=O)(=O)C1C(N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4S/c1-2-18(14,15)12-10(11(12)13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10-12H,2,6,13H2,1H3
InChIKeyBWXFFAYEROOJEF-UHFFFAOYSA-N
XLogP0.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102569457
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 102569502
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569466
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 102569470
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 124746357
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine (CID 102569467) is 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine is CCS(=O)(=O)C1C(N)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine?
The InChIKey is BWXFFAYEROOJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-18(14,15)12-10(11(12)13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10-12H,2,6,13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine?
2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine has a molecular weight of 269.32 g/mol, XLogP of 0.64, 3 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)-3-ethylsulfonylcyclopropan-1-amine is sourced from PubChem (CID 102569467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).