3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile

C15H21N3O2S — CID 124678146

IUPAC3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]([C@H](C)N)C1
InChIInChI=1S/C15H21N3O2S/c1-11-5-6-13(9-16)8-15(11)21(19,20)18-7-3-4-14(10-18)12(2)17/h5-6,8,12,14H,3-4,7,10,17H2,1-2H3/t12-,14+/m0/s1
InChIKeyTXYIXURMRFUECX-GXTWGEPZSA-N
MW307.42 g/mol
LogP1.61
Rot. Bonds3

About 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile

3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile (PubChem CID 124678146) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
PubChem CID124678146
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]([C@H](C)N)C1
InChIInChI=1S/C15H21N3O2S/c1-11-5-6-13(9-16)8-15(11)21(19,20)18-7-3-4-14(10-18)12(2)17/h5-6,8,12,14H,3-4,7,10,17H2,1-2H3/t12-,14+/m0/s1
InChIKeyTXYIXURMRFUECX-GXTWGEPZSA-N
XLogP1.61
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681783
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile (CID 124678146) is 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]([C@H](C)N)C1.
What is the InChIKey of 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile?
The InChIKey is TXYIXURMRFUECX-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11-5-6-13(9-16)8-15(11)21(19,20)18-7-3-4-14(10-18)12(2)17/h5-6,8,12,14H,3-4,7,10,17H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile?
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 124678146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).