3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid

C20H20N2O4S — CID 156743279

IUPAC3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid
SMILESCc1ccc(S(=O)N2CC(COc3ccc(C#N)cc3)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C20H20N2O4S/c1-14-3-8-18(15(2)9-14)27(25)22-11-20(12-22,19(23)24)13-26-17-6-4-16(10-21)5-7-17/h3-9H,11-13H2,1-2H3,(H,23,24)
InChIKeyGEHZHBKFHMOPKE-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.66
Rot. Bonds6

About 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid

3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid (PubChem CID 156743279) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid
PubChem CID156743279
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid
SMILESCc1ccc(S(=O)N2CC(COc3ccc(C#N)cc3)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C20H20N2O4S/c1-14-3-8-18(15(2)9-14)27(25)22-11-20(12-22,19(23)24)13-26-17-6-4-16(10-21)5-7-17/h3-9H,11-13H2,1-2H3,(H,23,24)
InChIKeyGEHZHBKFHMOPKE-UHFFFAOYSA-N
XLogP2.66
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane
CID 156743303
2-(4-cyanophenoxy)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 8864519
N-(2-amino-4-methylphenyl)-2-(4-cyanophenoxy)acetamide
CID 43376508
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140911
2-(4-cyanophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 8744068
(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70371165
1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 107926656
dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
CID 173226911
2-(4-cyanophenoxy)-N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)iminoacetamide
CID 135838548
2-(4-cyanophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 8781293
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile
CID 64691074

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid?
The IUPAC name of 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid (CID 156743279) is 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid?
The canonical SMILES for 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid is Cc1ccc(S(=O)N2CC(COc3ccc(C#N)cc3)(C(=O)O)C2)c(C)c1.
What is the InChIKey of 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid?
The InChIKey is GEHZHBKFHMOPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-14-3-8-18(15(2)9-14)27(25)22-11-20(12-22,19(23)24)13-26-17-6-4-16(10-21)5-7-17/h3-9H,11-13H2,1-2H3,(H,23,24).
What are the key properties of 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid?
3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid has a molecular weight of 384.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid is sourced from PubChem (CID 156743279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).