[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

C20H17F2N3O3S — CID 26204309

IUPAC[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H17F2N3O3S/c21-16-7-6-15(13-17(16)22)29(27,28)25-11-9-24(10-12-25)20(26)19-8-5-14-3-1-2-4-18(14)23-19/h1-8,13H,9-12H2
InChIKeyWZVZFYWPZMTDOP-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.66
Rot. Bonds3

About [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone (PubChem CID 26204309) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
PubChem CID26204309
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H17F2N3O3S/c21-16-7-6-15(13-17(16)22)29(27,28)25-11-9-24(10-12-25)20(26)19-8-5-14-3-1-2-4-18(14)23-19/h1-8,13H,9-12H2
InChIKeyWZVZFYWPZMTDOP-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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone (CID 26204309) is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone is O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is WZVZFYWPZMTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c21-16-7-6-15(13-17(16)22)29(27,28)25-11-9-24(10-12-25)20(26)19-8-5-14-3-1-2-4-18(14)23-19/h1-8,13H,9-12H2.
What are the key properties of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 26204309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).