2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline

C13H19N3O2S — CID 145075673

IUPAC2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
SMILES[H]/N=C/c1c(N)cccc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19N3O2S/c1-19(17,18)16-7-5-10(6-8-16)11-3-2-4-13(15)12(11)9-14/h2-4,9-10,14H,5-8,15H2,1H3/b14-9+
InChIKeyAJGOPUGUUZMYCY-NTEUORMPSA-N
MW281.38 g/mol
LogP1.41
Rot. Bonds3

About 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline

2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline (PubChem CID 145075673) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline.

Molecular Properties

Compound Name2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
PubChem CID145075673
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
SMILES[H]/N=C/c1c(N)cccc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19N3O2S/c1-19(17,18)16-7-5-10(6-8-16)11-3-2-4-13(15)12(11)9-14/h2-4,9-10,14H,5-8,15H2,1H3/b14-9+
InChIKeyAJGOPUGUUZMYCY-NTEUORMPSA-N
XLogP1.41
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
CID 145075797
2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline
CID 145076012
3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline
CID 121326680
2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline
CID 145076040
3-iodo-2-methanimidoylaniline
CID 147995375
2-methanimidoyl-3-methylaniline;molecular hydrogen;hydroiodide
CID 145060284
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 145496921
2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline
CID 145076014
ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
CID 90731273
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
6-methoxy-2-N-(1-methylsulfonylpiperidin-4-yl)pyridine-2,3-diamine
CID 115320463
(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 81395584

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline?
The IUPAC name of 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline (CID 145075673) is 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline.
What is the SMILES notation for 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline?
The canonical SMILES for 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline is [H]/N=C/c1c(N)cccc1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline?
The InChIKey is AJGOPUGUUZMYCY-NTEUORMPSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-19(17,18)16-7-5-10(6-8-16)11-3-2-4-13(15)12(11)9-14/h2-4,9-10,14H,5-8,15H2,1H3/b14-9+.
What are the key properties of 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline?
2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline has a molecular weight of 281.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline is sourced from PubChem (CID 145075673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).