3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline

C13H17F3N2O2S — CID 61126273

IUPAC3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O2S/c1-9-4-2-6-11(17)12(9)21(19,20)18-7-3-5-10(8-18)13(14,15)16/h2,4,6,10H,3,5,7-8,17H2,1H3
InChIKeyXJKZORYJQGUGOZ-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.54
Rot. Bonds2

About 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline

3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline (PubChem CID 61126273) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
PubChem CID61126273
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O2S/c1-9-4-2-6-11(17)12(9)21(19,20)18-7-3-5-10(8-18)13(14,15)16/h2,4,6,10H,3,5,7-8,17H2,1H3
InChIKeyXJKZORYJQGUGOZ-UHFFFAOYSA-N
XLogP2.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.54
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-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline (CID 61126273) is 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline is Cc1cccc(N)c1S(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The InChIKey is XJKZORYJQGUGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-9-4-2-6-11(17)12(9)21(19,20)18-7-3-5-10(8-18)13(14,15)16/h2,4,6,10H,3,5,7-8,17H2,1H3.
What are the key properties of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline has a molecular weight of 322.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 61126273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).