2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline

C24H26ClF2N3O2S — CID 143785645

IUPAC2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline
SMILESCC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CCN(c3nc4ccccc4nc3Cl)CC2)c1
InChIInChI=1S/C24H26ClF2N3O2S/c1-23(2,33(31,32)18-8-6-7-17(15-18)24(3,26)27)16-11-13-30(14-12-16)22-21(25)28-19-9-4-5-10-20(19)29-22/h4-10,15-16H,11-14H2,1-3H3
InChIKeyYDGPYGKMWLQWIX-UHFFFAOYSA-N
MW494.01 g/mol
LogP5.86
Rot. Bonds5

About 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline

2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline (PubChem CID 143785645) has the molecular formula C24H26ClF2N3O2S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline.

Molecular Properties

Compound Name2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline
PubChem CID143785645
Molecular FormulaC24H26ClF2N3O2S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline
SMILESCC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CCN(c3nc4ccccc4nc3Cl)CC2)c1
InChIInChI=1S/C24H26ClF2N3O2S/c1-23(2,33(31,32)18-8-6-7-17(15-18)24(3,26)27)16-11-13-30(14-12-16)22-21(25)28-19-9-4-5-10-20(19)29-22/h4-10,15-16H,11-14H2,1-3H3
InChIKeyYDGPYGKMWLQWIX-UHFFFAOYSA-N
XLogP5.86
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline?
The IUPAC name of 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline (CID 143785645) is 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline.
What is the SMILES notation for 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline?
The canonical SMILES for 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline is CC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CCN(c3nc4ccccc4nc3Cl)CC2)c1.
What is the InChIKey of 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline?
The InChIKey is YDGPYGKMWLQWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O2S/c1-23(2,33(31,32)18-8-6-7-17(15-18)24(3,26)27)16-11-13-30(14-12-16)22-21(25)28-19-9-4-5-10-20(19)29-22/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline?
2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline has a molecular weight of 494.01 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]quinoxaline is sourced from PubChem (CID 143785645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).