1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C20H21NO3S — CID 102570090

IUPAC1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCOCC1(C#N)C(c2ccc(C)cc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3S/c1-14-4-8-16(9-5-14)18-19(20(18,12-21)13-24-3)25(22,23)17-10-6-15(2)7-11-17/h4-11,18-19H,13H2,1-3H3
InChIKeyRFLKWMVSTSCAJK-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.40
Rot. Bonds5

About 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 102570090) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID102570090
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCOCC1(C#N)C(c2ccc(C)cc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3S/c1-14-4-8-16(9-5-14)18-19(20(18,12-21)13-24-3)25(22,23)17-10-6-15(2)7-11-17/h4-11,18-19H,13H2,1-3H3
InChIKeyRFLKWMVSTSCAJK-UHFFFAOYSA-N
XLogP3.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 102570090) is 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is COCC1(C#N)C(c2ccc(C)cc2)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is RFLKWMVSTSCAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-4-8-16(9-5-14)18-19(20(18,12-21)13-24-3)25(22,23)17-10-6-15(2)7-11-17/h4-11,18-19H,13H2,1-3H3.
What are the key properties of 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 355.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102570090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).