(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one

C19H20F2N2O3S2 — CID 41275047

IUPAC(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESC[C@H](Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H20F2N2O3S2/c1-14(27-16-5-3-2-4-6-16)19(24)22-9-11-23(12-10-22)28(25,26)18-13-15(20)7-8-17(18)21/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1
InChIKeyKKHUXXYNFNOXKU-AWEZNQCLSA-N
MW426.51 g/mol
LogP2.98
Rot. Bonds5

About (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one

(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one (PubChem CID 41275047) has the molecular formula C19H20F2N2O3S2 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
PubChem CID41275047
Molecular FormulaC19H20F2N2O3S2
Molecular Weight426.51 g/mol
Exact Mass426.09
IUPAC Name(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESC[C@H](Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H20F2N2O3S2/c1-14(27-16-5-3-2-4-6-16)19(24)22-9-11-23(12-10-22)28(25,26)18-13-15(20)7-8-17(18)21/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1
InChIKeyKKHUXXYNFNOXKU-AWEZNQCLSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808839
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 18289403
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46584944
benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 41275132
2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16573312
(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 37000156
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55770764
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 41275092
(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46492456
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 32912403

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one (CID 41275047) is (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one is C[C@H](Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The InChIKey is KKHUXXYNFNOXKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20F2N2O3S2/c1-14(27-16-5-3-2-4-6-16)19(24)22-9-11-23(12-10-22)28(25,26)18-13-15(20)7-8-17(18)21/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one has a molecular weight of 426.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one is sourced from PubChem (CID 41275047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).