2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile

C17H14Cl2FN3O2S — CID 33482411

IUPAC2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H14Cl2FN3O2S/c18-12-4-5-14(19)17(10-12)26(24,25)23-8-6-22(7-9-23)16-3-1-2-15(20)13(16)11-21/h1-5,10H,6-9H2
InChIKeyMVTYHNFFHKRZBQ-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.52
Rot. Bonds3

About 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile

2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 33482411) has the molecular formula C17H14Cl2FN3O2S and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
PubChem CID33482411
Molecular FormulaC17H14Cl2FN3O2S
Molecular Weight414.29 g/mol
Exact Mass413.02
IUPAC Name2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H14Cl2FN3O2S/c18-12-4-5-14(19)17(10-12)26(24,25)23-8-6-22(7-9-23)16-3-1-2-15(20)13(16)11-21/h1-5,10H,6-9H2
InChIKeyMVTYHNFFHKRZBQ-UHFFFAOYSA-N
XLogP3.52
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
CID 9025341
2-fluoro-6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 9025126
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
CID 19582940
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361
7-chloro-4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]quinoline
CID 71658756
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8689243
1-(2-chloro-5-methoxyphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 1178550
2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 17473893
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile (CID 33482411) is 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is MVTYHNFFHKRZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O2S/c18-12-4-5-14(19)17(10-12)26(24,25)23-8-6-22(7-9-23)16-3-1-2-15(20)13(16)11-21/h1-5,10H,6-9H2.
What are the key properties of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile?
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 414.29 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 33482411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).