3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline

C13H19ClN2O2S — CID 55061755

IUPAC3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2c(N)cccc2Cl)C(C)C1
InChIInChI=1S/C13H19ClN2O2S/c1-9-6-7-16(10(2)8-9)19(17,18)13-11(14)4-3-5-12(13)15/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyXAVGBFYFIFQEJY-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.73
Rot. Bonds2

About 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline

3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline (PubChem CID 55061755) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline
PubChem CID55061755
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2c(N)cccc2Cl)C(C)C1
InChIInChI=1S/C13H19ClN2O2S/c1-9-6-7-16(10(2)8-9)19(17,18)13-11(14)4-3-5-12(13)15/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyXAVGBFYFIFQEJY-UHFFFAOYSA-N
XLogP2.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline (CID 55061755) is 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline is CC1CCN(S(=O)(=O)c2c(N)cccc2Cl)C(C)C1.
What is the InChIKey of 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline?
The InChIKey is XAVGBFYFIFQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-9-6-7-16(10(2)8-9)19(17,18)13-11(14)4-3-5-12(13)15/h3-5,9-10H,6-8,15H2,1-2H3.
What are the key properties of 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline?
3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline has a molecular weight of 302.83 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 55061755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).