2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide

C21H13Cl2F3N4O3S — CID 67401973

IUPAC2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1OC(c1cccnc1)C(F)(F)F)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H13Cl2F3N4O3S/c22-13-6-3-9-16(17(13)23)34(31,32)30-19-20(29-15-8-2-1-7-14(15)28-19)33-18(21(24,25)26)12-5-4-10-27-11-12/h1-11,18H,(H,28,30)
InChIKeyBXFDKLUNCBOEFL-UHFFFAOYSA-N
MW529.33 g/mol
LogP5.81
Rot. Bonds6

About 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide

2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 67401973) has the molecular formula C21H13Cl2F3N4O3S and a molecular weight of 529.33 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide
PubChem CID67401973
Molecular FormulaC21H13Cl2F3N4O3S
Molecular Weight529.33 g/mol
Exact Mass528.00
IUPAC Name2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1OC(c1cccnc1)C(F)(F)F)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H13Cl2F3N4O3S/c22-13-6-3-9-16(17(13)23)34(31,32)30-19-20(29-15-8-2-1-7-14(15)28-19)33-18(21(24,25)26)12-5-4-10-27-11-12/h1-11,18H,(H,28,30)
InChIKeyBXFDKLUNCBOEFL-UHFFFAOYSA-N
XLogP5.81
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.33
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide (CID 67401973) is 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1OC(c1cccnc1)C(F)(F)F)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is BXFDKLUNCBOEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O3S/c22-13-6-3-9-16(17(13)23)34(31,32)30-19-20(29-15-8-2-1-7-14(15)28-19)33-18(21(24,25)26)12-5-4-10-27-11-12/h1-11,18H,(H,28,30).
What are the key properties of 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide?
2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 529.33 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 67401973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).