3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile

C19H20N2O2S — CID 3258260

IUPAC3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H20N2O2S/c20-15-18-7-4-8-19(14-18)24(22,23)21-11-9-17(10-12-21)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13H2
InChIKeyGKZASWGPZMWWSR-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.20
Rot. Bonds4

About 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile

3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 3258260) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
PubChem CID3258260
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H20N2O2S/c20-15-18-7-4-8-19(14-18)24(22,23)21-11-9-17(10-12-21)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13H2
InChIKeyGKZASWGPZMWWSR-UHFFFAOYSA-N
XLogP3.20
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile (CID 3258260) is 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is GKZASWGPZMWWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c20-15-18-7-4-8-19(14-18)24(22,23)21-11-9-17(10-12-21)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13H2.
What are the key properties of 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile?
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 340.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 3258260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).