3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile

C14H19N3O2S — CID 2427476

IUPAC3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c1-13-3-5-14(6-4-13)20(18,19)17-11-9-16(10-12-17)8-2-7-15/h3-6H,2,8-12H2,1H3
InChIKeyTYCPKEMYYHFWNR-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.22
Rot. Bonds4

About 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile

3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 2427476) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID2427476
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c1-13-3-5-14(6-4-13)20(18,19)17-11-9-16(10-12-17)8-2-7-15/h3-6H,2,8-12H2,1H3
InChIKeyTYCPKEMYYHFWNR-UHFFFAOYSA-N
XLogP1.22
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-methylphenyl)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 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 2427476) is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile is Cc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is TYCPKEMYYHFWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-13-3-5-14(6-4-13)20(18,19)17-11-9-16(10-12-17)8-2-7-15/h3-6H,2,8-12H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 293.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 2427476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).