1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile

C20H21NO3S — CID 102569165

IUPAC1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
SMILESCCOCC1(C#N)C(c2ccccc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3S/c1-3-24-14-20(13-21)18(16-7-5-4-6-8-16)19(20)25(22,23)17-11-9-15(2)10-12-17/h4-12,18-19H,3,14H2,1-2H3
InChIKeyRTRAGWLEUVIDQT-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.48
Rot. Bonds6

About 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile

1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile (PubChem CID 102569165) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
PubChem CID102569165
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
SMILESCCOCC1(C#N)C(c2ccccc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3S/c1-3-24-14-20(13-21)18(16-7-5-4-6-8-16)19(20)25(22,23)17-11-9-15(2)10-12-17/h4-12,18-19H,3,14H2,1-2H3
InChIKeyRTRAGWLEUVIDQT-UHFFFAOYSA-N
XLogP3.48
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.48
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
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124857857
1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124858641
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 102570415
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
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046
(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675682
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570186
[1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine
CID 102569176

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile (CID 102569165) is 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile is CCOCC1(C#N)C(c2ccccc2)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile?
The InChIKey is RTRAGWLEUVIDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-3-24-14-20(13-21)18(16-7-5-4-6-8-16)19(20)25(22,23)17-11-9-15(2)10-12-17/h4-12,18-19H,3,14H2,1-2H3.
What are the key properties of 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile?
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile has a molecular weight of 355.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102569165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).