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

C19H20FN3O3S — CID 110349570

IUPAC2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FN3O3S/c1-26-15-6-8-16(9-7-15)27(24,25)23-12-10-22(11-13-23)19(14-21)17-4-2-3-5-18(17)20/h2-9,19H,10-13H2,1H3
InChIKeyLCLHGYIBOQHYMU-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.41
Rot. Bonds5

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

2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile (PubChem CID 110349570) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
PubChem CID110349570
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FN3O3S/c1-26-15-6-8-16(9-7-15)27(24,25)23-12-10-22(11-13-23)19(14-21)17-4-2-3-5-18(17)20/h2-9,19H,10-13H2,1H3
InChIKeyLCLHGYIBOQHYMU-UHFFFAOYSA-N
XLogP2.41
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 56516677
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349739
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 97308806
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647
1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 7130162
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
1-(4-methoxyphenyl)sulfonyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1151854
1-(4-methoxyphenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151852
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile (CID 110349570) is 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile is COc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccccc3F)CC2)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The InChIKey is LCLHGYIBOQHYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-26-15-6-8-16(9-7-15)27(24,25)23-12-10-22(11-13-23)19(14-21)17-4-2-3-5-18(17)20/h2-9,19H,10-13H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile?
2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile has a molecular weight of 389.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile is sourced from PubChem (CID 110349570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).