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

C13H18ClN3O2S — CID 145075797

IUPAC6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
SMILES[H]/N=C/c1c(C2CCN(S(C)(=O)=O)CC2)ccc(Cl)c1N
InChIInChI=1S/C13H18ClN3O2S/c1-20(18,19)17-6-4-9(5-7-17)10-2-3-12(14)13(16)11(10)8-15/h2-3,8-9,15H,4-7,16H2,1H3/b15-8+
InChIKeyJAECPBUELDPEJF-OVCLIPMQSA-N
MW315.83 g/mol
LogP2.06
Rot. Bonds3

About 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline

6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline (PubChem CID 145075797) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline.

Molecular Properties

Compound Name6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
PubChem CID145075797
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
SMILES[H]/N=C/c1c(C2CCN(S(C)(=O)=O)CC2)ccc(Cl)c1N
InChIInChI=1S/C13H18ClN3O2S/c1-20(18,19)17-6-4-9(5-7-17)10-2-3-12(14)13(16)11(10)8-15/h2-3,8-9,15H,4-7,16H2,1H3/b15-8+
InChIKeyJAECPBUELDPEJF-OVCLIPMQSA-N
XLogP2.06
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline?
The IUPAC name of 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline (CID 145075797) is 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline.
What is the SMILES notation for 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline?
The canonical SMILES for 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline is [H]/N=C/c1c(C2CCN(S(C)(=O)=O)CC2)ccc(Cl)c1N.
What is the InChIKey of 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline?
The InChIKey is JAECPBUELDPEJF-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-20(18,19)17-6-4-9(5-7-17)10-2-3-12(14)13(16)11(10)8-15/h2-3,8-9,15H,4-7,16H2,1H3/b15-8+.
What are the key properties of 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline?
6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline has a molecular weight of 315.83 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline is sourced from PubChem (CID 145075797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).