(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C15H17F2N5O3S — CID 37000156

IUPAC(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)n1cncn1
InChIInChI=1S/C15H17F2N5O3S/c1-11(22-10-18-9-19-22)15(23)20-4-6-21(7-5-20)26(24,25)14-8-12(16)2-3-13(14)17/h2-3,8-11H,4-7H2,1H3/t11-/m1/s1
InChIKeyKUSCLNRCHWAIOG-LLVKDONJSA-N
MW385.40 g/mol
LogP0.65
Rot. Bonds4

About (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 37000156) has the molecular formula C15H17F2N5O3S and a molecular weight of 385.40 g/mol. Its IUPAC name is (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID37000156
Molecular FormulaC15H17F2N5O3S
Molecular Weight385.40 g/mol
Exact Mass385.10
IUPAC Name(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)n1cncn1
InChIInChI=1S/C15H17F2N5O3S/c1-11(22-10-18-9-19-22)15(23)20-4-6-21(7-5-20)26(24,25)14-8-12(16)2-3-13(14)17/h2-3,8-11H,4-7H2,1H3/t11-/m1/s1
InChIKeyKUSCLNRCHWAIOG-LLVKDONJSA-N
XLogP0.65
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 112816166
(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 41275047
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine
CID 90627011
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 18289403
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 111109338
(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46492456
N-[(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 41356873
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8797022
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 62046983

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 37000156) is (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is C[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)n1cncn1.
What is the InChIKey of (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is KUSCLNRCHWAIOG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17F2N5O3S/c1-11(22-10-18-9-19-22)15(23)20-4-6-21(7-5-20)26(24,25)14-8-12(16)2-3-13(14)17/h2-3,8-11H,4-7H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 385.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 37000156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).