2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C22H25F2N3O3S — CID 46561134

IUPAC2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H25F2N3O3S/c1-16(22(28)27-11-5-7-17-6-2-3-10-20(17)27)25-12-14-26(15-13-25)31(29,30)21-18(23)8-4-9-19(21)24/h2-4,6,8-10,16H,5,7,11-15H2,1H3
InChIKeyBNLBRBFUVACORL-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.64
Rot. Bonds4

About 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 46561134) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID46561134
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC Name2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H25F2N3O3S/c1-16(22(28)27-11-5-7-17-6-2-3-10-20(17)27)25-12-14-26(15-13-25)31(29,30)21-18(23)8-4-9-19(21)24/h2-4,6,8-10,16H,5,7,11-15H2,1H3
InChIKeyBNLBRBFUVACORL-UHFFFAOYSA-N
XLogP2.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 17411694
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 78786405
(2S)-2-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7994047
2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 42927804
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51168048
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 2442399
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 4883425
2-[4-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2-phenylacetonitrile
CID 112799371
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 51271595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 46561134) is 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is CC(C(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is BNLBRBFUVACORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-16(22(28)27-11-5-7-17-6-2-3-10-20(17)27)25-12-14-26(15-13-25)31(29,30)21-18(23)8-4-9-19(21)24/h2-4,6,8-10,16H,5,7,11-15H2,1H3.
What are the key properties of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 449.52 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 46561134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).