1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride

C16H21ClF2N4O2S — CID 163331887

IUPAC1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride
SMILESCc1c(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cnn1C.Cl
InChIInChI=1S/C16H20F2N4O2S.ClH/c1-12-13(10-19-20(12)2)11-21-5-7-22(8-6-21)25(23,24)16-9-14(17)3-4-15(16)18;/h3-4,9-10H,5-8,11H2,1-2H3;1H
InChIKeyPKKMDZCVMJRGRQ-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.94
Rot. Bonds4

About 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride

1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride (PubChem CID 163331887) has the molecular formula C16H21ClF2N4O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride
PubChem CID163331887
Molecular FormulaC16H21ClF2N4O2S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride
SMILESCc1c(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cnn1C.Cl
InChIInChI=1S/C16H20F2N4O2S.ClH/c1-12-13(10-19-20(12)2)11-21-5-7-22(8-6-21)25(23,24)16-9-14(17)3-4-15(16)18;/h3-4,9-10H,5-8,11H2,1-2H3;1H
InChIKeyPKKMDZCVMJRGRQ-UHFFFAOYSA-N
XLogP1.94
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
4-fluoro-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 757080
1-(2-chloro-4-fluorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6465363
1-(1,3-Dimethylpyrazol-4-yl)sulfonyl-4-phenylpiperazine
CID 6464253
4-{[4-(4-Fluorophenyl)piperazinyl]sulfonyl}-1,3-dimethylpyrazole
CID 6469600
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6873460
US9156811, Ddd90115
CID 117905370
US9156811, Ddd90059
CID 117905418
1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 6465735
1-(2-chlorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6468378
1-(3-chlorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6466144

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride (CID 163331887) is 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride is Cc1c(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cnn1C.Cl.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride?
The InChIKey is PKKMDZCVMJRGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O2S.ClH/c1-12-13(10-19-20(12)2)11-21-5-7-22(8-6-21)25(23,24)16-9-14(17)3-4-15(16)18;/h3-4,9-10H,5-8,11H2,1-2H3;1H.
What are the key properties of 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride?
1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 163331887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).