2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile

C15H21N3O2S — CID 79203418

IUPAC2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H21N3O2S/c1-12(17)14-3-2-10-18(11-14)21(19,20)15-6-4-13(5-7-15)8-9-16/h4-7,12,14H,2-3,8,10-11,17H2,1H3
InChIKeyJSGOSISCSSGTMF-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.50
Rot. Bonds4

About 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile

2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile (PubChem CID 79203418) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
PubChem CID79203418
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H21N3O2S/c1-12(17)14-3-2-10-18(11-14)21(19,20)15-6-4-13(5-7-15)8-9-16/h4-7,12,14H,2-3,8,10-11,17H2,1H3
InChIKeyJSGOSISCSSGTMF-UHFFFAOYSA-N
XLogP1.50
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203402
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984637
(1R)-1-[(3R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124684747
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984263
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
2-[4-[2-(1-aminoethyl)morpholin-4-yl]sulfonylphenyl]acetonitrile
CID 115315299
1-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583154
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile (CID 79203418) is 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile is CC(N)C1CCCN(S(=O)(=O)c2ccc(CC#N)cc2)C1.
What is the InChIKey of 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile?
The InChIKey is JSGOSISCSSGTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12(17)14-3-2-10-18(11-14)21(19,20)15-6-4-13(5-7-15)8-9-16/h4-7,12,14H,2-3,8,10-11,17H2,1H3.
What are the key properties of 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile?
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile is sourced from PubChem (CID 79203418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).