4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile

C21H24N2O4S — CID 142630133

IUPAC4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2COCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-26-20-9-11-21(12-10-20)28(24,25)23-13-3-2-4-19(23)16-27-15-18-7-5-17(14-22)6-8-18/h5-12,19H,2-4,13,15-16H2,1H3
InChIKeyWTZZKFFTWBOJBL-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.33
Rot. Bonds7

About 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile

4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile (PubChem CID 142630133) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile
PubChem CID142630133
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2COCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-26-20-9-11-21(12-10-20)28(24,25)23-13-3-2-4-19(23)16-27-15-18-7-5-17(14-22)6-8-18/h5-12,19H,2-4,13,15-16H2,1H3
InChIKeyWTZZKFFTWBOJBL-UHFFFAOYSA-N
XLogP3.33
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284421
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
(2R)-2-[(4-methoxyphenyl)methoxymethyl]-1-methylpyrrolidine
CID 143472093
N-cycloheptyl-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826844
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826832
N'-(2-cyanophenyl)-N-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829718
(2R)-1-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 53488280
S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate
CID 15895345

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile?
The IUPAC name of 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile (CID 142630133) is 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile is COc1ccc(S(=O)(=O)N2CCCCC2COCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile?
The InChIKey is WTZZKFFTWBOJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-26-20-9-11-21(12-10-20)28(24,25)23-13-3-2-4-19(23)16-27-15-18-7-5-17(14-22)6-8-18/h5-12,19H,2-4,13,15-16H2,1H3.
What are the key properties of 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile?
4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile has a molecular weight of 400.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile is sourced from PubChem (CID 142630133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).