4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C18H15F2N3O3S — CID 27330153

IUPAC4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C18H15F2N3O3S/c19-14-3-6-17(20)16(11-14)18(24)22-7-9-23(10-8-22)27(25,26)15-4-1-13(12-21)2-5-15/h1-6,11H,7-10H2
InChIKeySSHYXIHEWZHING-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.98
Rot. Bonds3

About 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 27330153) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID27330153
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C18H15F2N3O3S/c19-14-3-6-17(20)16(11-14)18(24)22-7-9-23(10-8-22)27(25,26)15-4-1-13(12-21)2-5-15/h1-6,11H,7-10H2
InChIKeySSHYXIHEWZHING-UHFFFAOYSA-N
XLogP1.98
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile 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

(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 43022485
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 33276974
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924760

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 27330153) is 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is SSHYXIHEWZHING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c19-14-3-6-17(20)16(11-14)18(24)22-7-9-23(10-8-22)27(25,26)15-4-1-13(12-21)2-5-15/h1-6,11H,7-10H2.
What are the key properties of 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 391.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27330153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).