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

C19H17F3N2O3S2 — CID 2822022

IUPAC4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2cc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C19H17F3N2O3S2/c1-27-13-6-8-14(9-7-13)29(25,26)23-10-11-28-17-12-18(19(20,21)22)24-16-5-3-2-4-15(16)17/h2-9,12,23H,10-11H2,1H3
InChIKeyFBPMDXZCIFVKHY-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.33
Rot. Bonds7

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

4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide (PubChem CID 2822022) has the molecular formula C19H17F3N2O3S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide
PubChem CID2822022
Molecular FormulaC19H17F3N2O3S2
Molecular Weight442.48 g/mol
Exact Mass442.06
IUPAC Name4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2cc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C19H17F3N2O3S2/c1-27-13-6-8-14(9-7-13)29(25,26)23-10-11-28-17-12-18(19(20,21)22)24-16-5-3-2-4-15(16)17/h2-9,12,23H,10-11H2,1H3
InChIKeyFBPMDXZCIFVKHY-UHFFFAOYSA-N
XLogP4.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide (CID 2822022) is 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSc2cc(C(F)(F)F)nc3ccccc23)cc1.
What is the InChIKey of 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide?
The InChIKey is FBPMDXZCIFVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S2/c1-27-13-6-8-14(9-7-13)29(25,26)23-10-11-28-17-12-18(19(20,21)22)24-16-5-3-2-4-15(16)17/h2-9,12,23H,10-11H2,1H3.
What are the key properties of 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide?
4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide has a molecular weight of 442.48 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 2822022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).