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

C15H21N3O2S — CID 79203402

IUPAC2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1
InChIInChI=1S/C15H21N3O2S/c1-12(17)14-7-10-18(11-8-14)21(19,20)15-4-2-13(3-5-15)6-9-16/h2-5,12,14H,6-8,10-11,17H2,1H3
InChIKeyDTKKKPXKZMHSMM-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.50
Rot. Bonds4

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

2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile (PubChem CID 79203402) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
PubChem CID79203402
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1
InChIInChI=1S/C15H21N3O2S/c1-12(17)14-7-10-18(11-8-14)21(19,20)15-4-2-13(3-5-15)6-9-16/h2-5,12,14H,6-8,10-11,17H2,1H3
InChIKeyDTKKKPXKZMHSMM-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-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975061
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-[2-(1-aminoethyl)morpholin-4-yl]sulfonylphenyl]acetonitrile
CID 115315299
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
1-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583154
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide
CID 63597099
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile (CID 79203402) is 2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile is CC(N)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1.
What is the InChIKey of 2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile?
The InChIKey is DTKKKPXKZMHSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12(17)14-7-10-18(11-8-14)21(19,20)15-4-2-13(3-5-15)6-9-16/h2-5,12,14H,6-8,10-11,17H2,1H3.
What are the key properties of 2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile?
2-[4-[4-(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-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile is sourced from PubChem (CID 79203402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).