N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide

C13H13F3N2O2S2 — CID 2822023

IUPACN-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H13F3N2O2S2/c1-22(19,20)17-6-7-21-11-8-12(13(14,15)16)18-10-5-3-2-4-9(10)11/h2-5,8,17H,6-7H2,1H3
InChIKeyMOZLNBUXNKZTJA-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.89
Rot. Bonds5

About N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide

N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide (PubChem CID 2822023) has the molecular formula C13H13F3N2O2S2 and a molecular weight of 350.39 g/mol. Its IUPAC name is N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide
PubChem CID2822023
Molecular FormulaC13H13F3N2O2S2
Molecular Weight350.39 g/mol
Exact Mass350.04
IUPAC NameN-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H13F3N2O2S2/c1-22(19,20)17-6-7-21-11-8-12(13(14,15)16)18-10-5-3-2-4-9(10)11/h2-5,8,17H,6-7H2,1H3
InChIKeyMOZLNBUXNKZTJA-UHFFFAOYSA-N
XLogP2.89
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide (CID 2822023) is N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide is CS(=O)(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide?
The InChIKey is MOZLNBUXNKZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S2/c1-22(19,20)17-6-7-21-11-8-12(13(14,15)16)18-10-5-3-2-4-9(10)11/h2-5,8,17H,6-7H2,1H3.
What are the key properties of N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide?
N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide has a molecular weight of 350.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]methanesulfonamide is sourced from PubChem (CID 2822023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).