[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone

C20H17F2N3O3S — CID 43039199

IUPAC[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone
SMILESO=C(c1cccc2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H17F2N3O3S/c21-16-6-2-7-17(22)19(16)29(27,28)25-12-10-24(11-13-25)20(26)15-4-1-8-18-14(15)5-3-9-23-18/h1-9H,10-13H2
InChIKeyOXYQADWTWVIBFE-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.66
Rot. Bonds3

About [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone (PubChem CID 43039199) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone.

Molecular Properties

Compound Name[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone
PubChem CID43039199
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone
SMILESO=C(c1cccc2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H17F2N3O3S/c21-16-6-2-7-17(22)19(16)29(27,28)25-12-10-24(11-13-25)20(26)15-4-1-8-18-14(15)5-3-9-23-18/h1-9H,10-13H2
InChIKeyOXYQADWTWVIBFE-UHFFFAOYSA-N
XLogP2.66
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone?
The IUPAC name of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone (CID 43039199) is [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone.
What is the SMILES notation for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone?
The canonical SMILES for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone is O=C(c1cccc2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone?
The InChIKey is OXYQADWTWVIBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c21-16-6-2-7-17(22)19(16)29(27,28)25-12-10-24(11-13-25)20(26)15-4-1-8-18-14(15)5-3-9-23-18/h1-9H,10-13H2.
What are the key properties of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone?
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone has a molecular weight of 417.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-5-ylmethanone is sourced from PubChem (CID 43039199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).