(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile

C14H16FNO3S — CID 124675687

IUPAC(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)COC
InChIInChI=1S/C14H16FNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySMXICOHQYLQYDV-MGPQQGTHSA-N
MW297.35 g/mol
LogP1.88
Rot. Bonds5

About (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile

(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile (PubChem CID 124675687) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
PubChem CID124675687
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)COC
InChIInChI=1S/C14H16FNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySMXICOHQYLQYDV-MGPQQGTHSA-N
XLogP1.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbonitrile
CID 129412859
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412994
2-(4-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102570181
(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287
[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124744940
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124858641
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450
(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
CID 129413074
(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124857208
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile (CID 124675687) is (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile is CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)COC.
What is the InChIKey of (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile?
The InChIKey is SMXICOHQYLQYDV-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,9H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile?
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile has a molecular weight of 297.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124675687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).