2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

C18H17F2N3O2S — CID 8797199

IUPAC2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H17F2N3O2S/c19-16-5-6-17(20)18(11-16)26(24,25)23-9-7-22(8-10-23)13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2
InChIKeyQYWQSVBFTNDSKF-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.34
Rot. Bonds4

About 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 8797199) has the molecular formula C18H17F2N3O2S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID8797199
Molecular FormulaC18H17F2N3O2S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H17F2N3O2S/c19-16-5-6-17(20)18(11-16)26(24,25)23-9-7-22(8-10-23)13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2
InChIKeyQYWQSVBFTNDSKF-UHFFFAOYSA-N
XLogP2.34
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8690706
1-(2,5-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 8796966
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8771546
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379757
1-(2,5-difluorophenyl)sulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride
CID 163331887
1-(2,5-difluorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683012
1-[(2-chloro-4-fluorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 38748587

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 8797199) is 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is QYWQSVBFTNDSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2S/c19-16-5-6-17(20)18(11-16)26(24,25)23-9-7-22(8-10-23)13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2.
What are the key properties of 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 377.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8797199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).