(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C22H25NO3S — CID 124857857

IUPAC(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCCOC[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO3S/c1-4-17-8-10-18(11-9-17)20-21(22(20,14-23)15-26-5-2)27(24,25)19-12-6-16(3)7-13-19/h6-13,20-21H,4-5,15H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyHZJXTKDOBHYSHP-YPAWHYETSA-N
MW383.51 g/mol
LogP4.04
Rot. Bonds7

About (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124857857) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124857857
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCCOC[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO3S/c1-4-17-8-10-18(11-9-17)20-21(22(20,14-23)15-26-5-2)27(24,25)19-12-6-16(3)7-13-19/h6-13,20-21H,4-5,15H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyHZJXTKDOBHYSHP-YPAWHYETSA-N
XLogP4.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 102570369
(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748506
(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675682
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570186
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 102570415
2-(4-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102570181

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 124857857) is (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is CCOC[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is HZJXTKDOBHYSHP-YPAWHYETSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-4-17-8-10-18(11-9-17)20-21(22(20,14-23)15-26-5-2)27(24,25)19-12-6-16(3)7-13-19/h6-13,20-21H,4-5,15H2,1-3H3/t20-,21-,22-/m1/s1.
What are the key properties of (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 383.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124857857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).