2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile

C13H15F2N3O2S — CID 60673369

IUPAC2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C13H15F2N3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)13-3-2-11(14)8-12(13)15/h2-3,8,10H,4-7H2,1H3
InChIKeyPLYHTBRJENOFPM-UHFFFAOYSA-N
MW315.34 g/mol
LogP1.18
Rot. Bonds3

About 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile

2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 60673369) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID60673369
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.34 g/mol
Exact Mass315.09
IUPAC Name2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C13H15F2N3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)13-3-2-11(14)8-12(13)15/h2-3,8,10H,4-7H2,1H3
InChIKeyPLYHTBRJENOFPM-UHFFFAOYSA-N
XLogP1.18
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 60673369) is 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile is CC(C#N)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is PLYHTBRJENOFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)13-3-2-11(14)8-12(13)15/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 315.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 60673369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).