[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine

C13H17NO4S — CID 102569457

IUPAC[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
SMILESCCS(=O)(=O)C1C(CN)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4S/c1-2-19(15,16)13-9(6-14)12(13)8-3-4-10-11(5-8)18-7-17-10/h3-5,9,12-13H,2,6-7,14H2,1H3
InChIKeyHKUZYBVIQJLGQI-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.89
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine

[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine (PubChem CID 102569457) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
PubChem CID102569457
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
SMILESCCS(=O)(=O)C1C(CN)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4S/c1-2-19(15,16)13-9(6-14)12(13)8-3-4-10-11(5-8)18-7-17-10/h3-5,9,12-13H,2,6-7,14H2,1H3
InChIKeyHKUZYBVIQJLGQI-UHFFFAOYSA-N
XLogP0.89
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569467
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 102569502
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569466
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
(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
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 102569470

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine (CID 102569457) is [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine is CCS(=O)(=O)C1C(CN)C1c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine?
The InChIKey is HKUZYBVIQJLGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-19(15,16)13-9(6-14)12(13)8-3-4-10-11(5-8)18-7-17-10/h3-5,9,12-13H,2,6-7,14H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine?
[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine has a molecular weight of 283.35 g/mol, XLogP of 0.89, 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)-3-ethylsulfonylcyclopropyl]methanamine is sourced from PubChem (CID 102569457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).