(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile

C15H19NO4S — CID 124859014

IUPAC(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C15H19NO4S/c1-4-20-10-15(9-16)13(14(15)21(3,17)18)11-5-7-12(19-2)8-6-11/h5-8,13-14H,4,10H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyUAZWAIFURXDRDQ-RBSFLKMASA-N
MW309.39 g/mol
LogP1.75
Rot. Bonds6

About (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile

(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 124859014) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID124859014
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C15H19NO4S/c1-4-20-10-15(9-16)13(14(15)21(3,17)18)11-5-7-12(19-2)8-6-11/h5-8,13-14H,4,10H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyUAZWAIFURXDRDQ-RBSFLKMASA-N
XLogP1.75
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746706
(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748506
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 102570369
1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102569229
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile (CID 124859014) is (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile is CCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O.
What is the InChIKey of (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is UAZWAIFURXDRDQ-RBSFLKMASA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-20-10-15(9-16)13(14(15)21(3,17)18)11-5-7-12(19-2)8-6-11/h5-8,13-14H,4,10H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 309.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124859014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).