2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile

C16H19NO5S — CID 102569445

IUPAC2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
SMILESCCOCC1(C#N)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)CC
InChIInChI=1S/C16H19NO5S/c1-3-20-9-16(8-17)14(15(16)23(18,19)4-2)11-5-6-12-13(7-11)22-10-21-12/h5-7,14-15H,3-4,9-10H2,1-2H3
InChIKeyLVNJWAGQZVLMSW-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.86
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile

2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile (PubChem CID 102569445) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
PubChem CID102569445
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
SMILESCCOCC1(C#N)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)CC
InChIInChI=1S/C16H19NO5S/c1-3-20-9-16(8-17)14(15(16)23(18,19)4-2)11-5-6-12-13(7-11)22-10-21-12/h5-7,14-15H,3-4,9-10H2,1-2H3
InChIKeyLVNJWAGQZVLMSW-UHFFFAOYSA-N
XLogP1.86
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569466
2-(4-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102570181
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
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropane-1-carboxylic acid
CID 124857349
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 124675687
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
(1R,2S,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbonitrile
CID 129412859
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 102570415

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile (CID 102569445) is 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile is CCOCC1(C#N)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)CC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is LVNJWAGQZVLMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-3-20-9-16(8-17)14(15(16)23(18,19)4-2)11-5-6-12-13(7-11)22-10-21-12/h5-7,14-15H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile?
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 337.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102569445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).