4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile

C14H19N3O2S — CID 106920510

IUPAC4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
SMILESCc1cc(S(=O)(=O)N2CCC(CN)CC2)ccc1C#N
InChIInChI=1S/C14H19N3O2S/c1-11-8-14(3-2-13(11)10-16)20(18,19)17-6-4-12(9-15)5-7-17/h2-3,8,12H,4-7,9,15H2,1H3
InChIKeyDEWJOHDFGOMHBY-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.23
Rot. Bonds3

About 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile

4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile (PubChem CID 106920510) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
PubChem CID106920510
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
SMILESCc1cc(S(=O)(=O)N2CCC(CN)CC2)ccc1C#N
InChIInChI=1S/C14H19N3O2S/c1-11-8-14(3-2-13(11)10-16)20(18,19)17-6-4-12(9-15)5-7-17/h2-3,8,12H,4-7,9,15H2,1H3
InChIKeyDEWJOHDFGOMHBY-UHFFFAOYSA-N
XLogP1.23
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile
CID 106832995
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
CID 106833379
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
[1-(3-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119963784
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine
CID 28706848

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile?
The IUPAC name of 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile (CID 106920510) is 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile?
The canonical SMILES for 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile is Cc1cc(S(=O)(=O)N2CCC(CN)CC2)ccc1C#N.
What is the InChIKey of 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile?
The InChIKey is DEWJOHDFGOMHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11-8-14(3-2-13(11)10-16)20(18,19)17-6-4-12(9-15)5-7-17/h2-3,8,12H,4-7,9,15H2,1H3.
What are the key properties of 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile?
4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile is sourced from PubChem (CID 106920510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).