[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone

C20H16ClF3N4O3S — CID 34275124

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone
SMILESO=C(c1cnc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H16ClF3N4O3S/c21-15-6-5-13(11-14(15)20(22,23)24)32(30,31)28-9-7-27(8-10-28)19(29)18-12-25-16-3-1-2-4-17(16)26-18/h1-6,11-12H,7-10H2
InChIKeyJPTBDIQRYOFTLC-UHFFFAOYSA-N
MW484.89 g/mol
LogP3.45
Rot. Bonds3

About [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone

[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone (PubChem CID 34275124) has the molecular formula C20H16ClF3N4O3S and a molecular weight of 484.89 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone
PubChem CID34275124
Molecular FormulaC20H16ClF3N4O3S
Molecular Weight484.89 g/mol
Exact Mass484.06
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone
SMILESO=C(c1cnc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H16ClF3N4O3S/c21-15-6-5-13(11-14(15)20(22,23)24)32(30,31)28-9-7-27(8-10-28)19(29)18-12-25-16-3-1-2-4-17(16)26-18/h1-6,11-12H,7-10H2
InChIKeyJPTBDIQRYOFTLC-UHFFFAOYSA-N
XLogP3.45
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone (CID 34275124) is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone is O=C(c1cnc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone?
The InChIKey is JPTBDIQRYOFTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3S/c21-15-6-5-13(11-14(15)20(22,23)24)32(30,31)28-9-7-27(8-10-28)19(29)18-12-25-16-3-1-2-4-17(16)26-18/h1-6,11-12H,7-10H2.
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone?
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone has a molecular weight of 484.89 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone is sourced from PubChem (CID 34275124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).