4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile

C19H19F2N3O2S — CID 120765606

IUPAC4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile
SMILESCCc1ccc(C2CNCCN2S(=O)(=O)c2c(F)cc(C#N)cc2F)cc1
InChIInChI=1S/C19H19F2N3O2S/c1-2-13-3-5-15(6-4-13)18-12-23-7-8-24(18)27(25,26)19-16(20)9-14(11-22)10-17(19)21/h3-6,9-10,18,23H,2,7-8,12H2,1H3
InChIKeySIWLCTRYBBNHEQ-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.73
Rot. Bonds4

About 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile

4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile (PubChem CID 120765606) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile
PubChem CID120765606
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile
SMILESCCc1ccc(C2CNCCN2S(=O)(=O)c2c(F)cc(C#N)cc2F)cc1
InChIInChI=1S/C19H19F2N3O2S/c1-2-13-3-5-15(6-4-13)18-12-23-7-8-24(18)27(25,26)19-16(20)9-14(11-22)10-17(19)21/h3-6,9-10,18,23H,2,7-8,12H2,1H3
InChIKeySIWLCTRYBBNHEQ-UHFFFAOYSA-N
XLogP2.73
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 120765584
1-cyclopropylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
CID 120765370
2-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 120876816
N-[4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120765473
2-(4-ethylphenyl)-1-[2-(methoxymethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120765523
ethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 120765458
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylfuran-2-carboxylate;hydrochloride
CID 120765362
1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
CID 120765493
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
CID 120765513
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride
CID 120765525

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile?
The IUPAC name of 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile (CID 120765606) is 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile is CCc1ccc(C2CNCCN2S(=O)(=O)c2c(F)cc(C#N)cc2F)cc1.
What is the InChIKey of 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile?
The InChIKey is SIWLCTRYBBNHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-2-13-3-5-15(6-4-13)18-12-23-7-8-24(18)27(25,26)19-16(20)9-14(11-22)10-17(19)21/h3-6,9-10,18,23H,2,7-8,12H2,1H3.
What are the key properties of 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile?
4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile has a molecular weight of 391.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile is sourced from PubChem (CID 120765606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).