3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile

C12H17N3O2S2 — CID 17476841

IUPAC3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)s1
InChIInChI=1S/C12H17N3O2S2/c1-11-3-4-12(18-11)19(16,17)15-9-7-14(8-10-15)6-2-5-13/h3-4H,2,6-10H2,1H3
InChIKeyMDXIPTRFDHWTDP-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.28
Rot. Bonds4

About 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile

3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 17476841) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID17476841
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)s1
InChIInChI=1S/C12H17N3O2S2/c1-11-3-4-12(18-11)19(16,17)15-9-7-14(8-10-15)6-2-5-13/h3-4H,2,6-10H2,1H3
InChIKeyMDXIPTRFDHWTDP-UHFFFAOYSA-N
XLogP1.28
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile (CID 17476841) is 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile is Cc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)s1.
What is the InChIKey of 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is MDXIPTRFDHWTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-11-3-4-12(18-11)19(16,17)15-9-7-14(8-10-15)6-2-5-13/h3-4H,2,6-10H2,1H3.
What are the key properties of 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile?
3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 299.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 17476841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).