2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

C18H18FN3O2S — CID 110349642

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18FN3O2S/c19-16-8-6-15(7-9-16)18(14-20)21-10-12-22(13-11-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-13H2
InChIKeyZFGPLMUKAQBYLH-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (PubChem CID 110349642) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
PubChem CID110349642
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18FN3O2S/c19-16-8-6-15(7-9-16)18(14-20)21-10-12-22(13-11-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-13H2
InChIKeyZFGPLMUKAQBYLH-UHFFFAOYSA-N
XLogP2.40
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799273
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 24653674
2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110349570
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110350399
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 97308806
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799262

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (CID 110349642) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is N#CC(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is ZFGPLMUKAQBYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c19-16-8-6-15(7-9-16)18(14-20)21-10-12-22(13-11-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-13H2.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 110349642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).