(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile

C13H16N2O2S — CID 124858260

IUPAC(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C#N
InChIInChI=1S/C13H16N2O2S/c1-3-18(16,17)12-11(13(12,15)8-14)10-6-4-9(2)5-7-10/h4-7,11-12H,3,15H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyMXAMCZILEWHIPQ-YNEHKIRRSA-N
MW264.35 g/mol
LogP1.12
Rot. Bonds3

About (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile

(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile (PubChem CID 124858260) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
PubChem CID124858260
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C#N
InChIInChI=1S/C13H16N2O2S/c1-3-18(16,17)12-11(13(12,15)8-14)10-6-4-9(2)5-7-10/h4-7,11-12H,3,15H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyMXAMCZILEWHIPQ-YNEHKIRRSA-N
XLogP1.12
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569061
1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbonitrile
CID 102570695
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile
CID 102569683
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
CID 129413074
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile (CID 124858260) is (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile is CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C#N.
What is the InChIKey of (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile?
The InChIKey is MXAMCZILEWHIPQ-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-18(16,17)12-11(13(12,15)8-14)10-6-4-9(2)5-7-10/h4-7,11-12H,3,15H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile?
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124858260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).