N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide

C18H17F3N4O4S — CID 67400502

IUPACN-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc[n+]([O-])c1)C(F)(F)F
InChIInChI=1S/C18H17F3N4O4S/c1-2-10-30(27,28)24-16-17(23-14-8-4-3-7-13(14)22-16)29-15(18(19,20)21)12-6-5-9-25(26)11-12/h3-9,11,15H,2,10H2,1H3,(H,22,24)
InChIKeyHNMCZMYHNBFFRA-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.10
Rot. Bonds7

About N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide

N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide (PubChem CID 67400502) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
PubChem CID67400502
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC NameN-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc[n+]([O-])c1)C(F)(F)F
InChIInChI=1S/C18H17F3N4O4S/c1-2-10-30(27,28)24-16-17(23-14-8-4-3-7-13(14)22-16)29-15(18(19,20)21)12-6-5-9-25(26)11-12/h3-9,11,15H,2,10H2,1H3,(H,22,24)
InChIKeyHNMCZMYHNBFFRA-UHFFFAOYSA-N
XLogP3.10
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide
CID 23075786
N-[5-(2-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
CID 23075787
4-fluoro-N-[3-(pyridin-3-ylmethoxy)quinoxalin-2-yl]benzenesulfonamide
CID 23075789
4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide
CID 23075821
N-[5-(2,4-difluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
CID 23075825
4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide
CID 23075857
N-[5-(3-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
CID 23076037
N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
CID 23076077
N-[5-(4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
CID 23076151
4-fluoro-N-[3-(pyridin-4-ylmethoxy)quinoxalin-2-yl]benzenesulfonamide
CID 23076181
N-[5-(3,5-difluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
CID 23076185
N-[3-(2,2-difluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]propane-1-sulfonamide
CID 54596480

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide (CID 67400502) is N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc[n+]([O-])c1)C(F)(F)F.
What is the InChIKey of N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The InChIKey is HNMCZMYHNBFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4S/c1-2-10-30(27,28)24-16-17(23-14-8-4-3-7-13(14)22-16)29-15(18(19,20)21)12-6-5-9-25(26)11-12/h3-9,11,15H,2,10H2,1H3,(H,22,24).
What are the key properties of N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide has a molecular weight of 442.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-3-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 67400502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).