N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine

C14H22N2O2S — CID 138001952

IUPACN-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine
SMILESCS(=O)(=O)Cc1ccc(CNC2CCCNC2)cc1
InChIInChI=1S/C14H22N2O2S/c1-19(17,18)11-13-6-4-12(5-7-13)9-16-14-3-2-8-15-10-14/h4-7,14-16H,2-3,8-11H2,1H3
InChIKeyNJHOAEKNPFFFAT-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.07
Rot. Bonds5

About N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine

N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine (PubChem CID 138001952) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine
PubChem CID138001952
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine
SMILESCS(=O)(=O)Cc1ccc(CNC2CCCNC2)cc1
InChIInChI=1S/C14H22N2O2S/c1-19(17,18)11-13-6-4-12(5-7-13)9-16-14-3-2-8-15-10-14/h4-7,14-16H,2-3,8-11H2,1H3
InChIKeyNJHOAEKNPFFFAT-UHFFFAOYSA-N
XLogP1.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine?
The IUPAC name of N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine (CID 138001952) is N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine.
What is the SMILES notation for N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine?
The canonical SMILES for N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine is CS(=O)(=O)Cc1ccc(CNC2CCCNC2)cc1.
What is the InChIKey of N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine?
The InChIKey is NJHOAEKNPFFFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-19(17,18)11-13-6-4-12(5-7-13)9-16-14-3-2-8-15-10-14/h4-7,14-16H,2-3,8-11H2,1H3.
What are the key properties of N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine?
N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine has a molecular weight of 282.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 138001952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).