2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

C20H22FN3O2S — CID 110349647

IUPAC2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FN3O2S/c1-2-16-3-9-19(10-4-16)27(25,26)24-13-11-23(12-14-24)20(15-22)17-5-7-18(21)8-6-17/h3-10,20H,2,11-14H2,1H3
InChIKeyCAGNPWOUAWHMPX-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.96
Rot. Bonds5

About 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (PubChem CID 110349647) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
PubChem CID110349647
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FN3O2S/c1-2-16-3-9-19(10-4-16)27(25,26)24-13-11-23(12-14-24)20(15-22)17-5-7-18(21)8-6-17/h3-10,20H,2,11-14H2,1H3
InChIKeyCAGNPWOUAWHMPX-UHFFFAOYSA-N
XLogP2.96
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110350399
4-[cyano-(4-ethylphenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110350392
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349739
2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 24653674
2-(4-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110349610
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 97308806
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 9288969
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (CID 110349647) is 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is CCc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is CAGNPWOUAWHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-2-16-3-9-19(10-4-16)27(25,26)24-13-11-23(12-14-24)20(15-22)17-5-7-18(21)8-6-17/h3-10,20H,2,11-14H2,1H3.
What are the key properties of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 387.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 110349647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).