trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile

C13H15NO3S — CID 99999000

IUPACtrans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile
SMILESCCOC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c1-2-17-10-13(9-14)8-12(13)18(15,16)11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3/t12-,13-/m1/s1
InChIKeyFJNNAMOHPXTNHI-CHWSQXEVSA-N
MW265.33 g/mol
LogP1.78
Rot. Bonds5

About trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile

trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile (PubChem CID 99999000) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile
PubChem CID99999000
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nametrans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile
SMILESCCOC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c1-2-17-10-13(9-14)8-12(13)18(15,16)11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3/t12-,13-/m1/s1
InChIKeyFJNNAMOHPXTNHI-CHWSQXEVSA-N
XLogP1.78
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 99998980
1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile
CID 102568936
trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999413
trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile
CID 11460276
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 102570415
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999804
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
CID 124747028
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124858641
[(2S)-2-(benzenesulfonyl)-1-(hydroxymethyl)cyclopropyl]methanol
CID 99999155

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile?
The IUPAC name of trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile (CID 99999000) is trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile is CCOC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile?
The InChIKey is FJNNAMOHPXTNHI-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-2-17-10-13(9-14)8-12(13)18(15,16)11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile?
trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile has a molecular weight of 265.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 99999000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).