tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate

C16H16Cl2F3N3O4S — CID 22341187

IUPACtert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F
InChIInChI=1S/C16H16Cl2F3N3O4S/c1-15(2,3)28-14(25)22-4-5-29(26,27)13-12(16(19,20)21)23-10-6-8(17)9(18)7-11(10)24-13/h6-7H,4-5H2,1-3H3,(H,22,25)
InChIKeyHCGKUARKHXHEHR-UHFFFAOYSA-N
MW474.29 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate

tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate (PubChem CID 22341187) has the molecular formula C16H16Cl2F3N3O4S and a molecular weight of 474.29 g/mol. Its IUPAC name is tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate
PubChem CID22341187
Molecular FormulaC16H16Cl2F3N3O4S
Molecular Weight474.29 g/mol
Exact Mass473.02
IUPAC Nametert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F
InChIInChI=1S/C16H16Cl2F3N3O4S/c1-15(2,3)28-14(25)22-4-5-29(26,27)13-12(16(19,20)21)23-10-6-8(17)9(18)7-11(10)24-13/h6-7H,4-5H2,1-3H3,(H,22,25)
InChIKeyHCGKUARKHXHEHR-UHFFFAOYSA-N
XLogP4.25
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate (CID 22341187) is tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate is CC(C)(C)OC(=O)NCCS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate?
The InChIKey is HCGKUARKHXHEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F3N3O4S/c1-15(2,3)28-14(25)22-4-5-29(26,27)13-12(16(19,20)21)23-10-6-8(17)9(18)7-11(10)24-13/h6-7H,4-5H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate?
tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate has a molecular weight of 474.29 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]sulfonylethyl]carbamate is sourced from PubChem (CID 22341187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).