2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile

C14H18ClN3O2S — CID 114960756

IUPAC2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
SMILESCC1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)CC1CN
InChIInChI=1S/C14H18ClN3O2S/c1-10-4-5-18(9-12(10)8-17)21(19,20)14-6-13(15)3-2-11(14)7-16/h2-3,6,10,12H,4-5,8-9,17H2,1H3
InChIKeyKGIOAPPFBHYSDD-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.82
Rot. Bonds3

About 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile

2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile (PubChem CID 114960756) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
PubChem CID114960756
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
SMILESCC1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)CC1CN
InChIInChI=1S/C14H18ClN3O2S/c1-10-4-5-18(9-12(10)8-17)21(19,20)14-6-13(15)3-2-11(14)7-16/h2-3,6,10,12H,4-5,8-9,17H2,1H3
InChIKeyKGIOAPPFBHYSDD-UHFFFAOYSA-N
XLogP1.82
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-dichlorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960842
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 114960916
[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine
CID 114960919
[1-(2-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960772
4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129333956
1-(5-chloro-2-methylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868262
[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960912
4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 43427820
[1-(2-methoxyphenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960870
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371022
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile
CID 114961752

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile?
The IUPAC name of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile (CID 114960756) is 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile.
What is the SMILES notation for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile?
The canonical SMILES for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile is CC1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)CC1CN.
What is the InChIKey of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile?
The InChIKey is KGIOAPPFBHYSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-10-4-5-18(9-12(10)8-17)21(19,20)14-6-13(15)3-2-11(14)7-16/h2-3,6,10,12H,4-5,8-9,17H2,1H3.
What are the key properties of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile?
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile has a molecular weight of 327.84 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile is sourced from PubChem (CID 114960756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).