2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile

C13H24N4O2S — CID 62992780

IUPAC2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile
SMILESCC(C#N)(CCN1CCN(S(C)(=O)=O)CC1)NC1CC1
InChIInChI=1S/C13H24N4O2S/c1-13(11-14,15-12-3-4-12)5-6-16-7-9-17(10-8-16)20(2,18)19/h12,15H,3-10H2,1-2H3
InChIKeyBJFXSSSHDFJZOE-UHFFFAOYSA-N
MW300.43 g/mol
LogP-0.01
Rot. Bonds6

About 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile

2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile (PubChem CID 62992780) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile
PubChem CID62992780
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile
SMILESCC(C#N)(CCN1CCN(S(C)(=O)=O)CC1)NC1CC1
InChIInChI=1S/C13H24N4O2S/c1-13(11-14,15-12-3-4-12)5-6-16-7-9-17(10-8-16)20(2,18)19/h12,15H,3-10H2,1-2H3
InChIKeyBJFXSSSHDFJZOE-UHFFFAOYSA-N
XLogP-0.01
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile 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-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile (CID 62992780) is 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile is CC(C#N)(CCN1CCN(S(C)(=O)=O)CC1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile?
The InChIKey is BJFXSSSHDFJZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-13(11-14,15-12-3-4-12)5-6-16-7-9-17(10-8-16)20(2,18)19/h12,15H,3-10H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile?
2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile has a molecular weight of 300.43 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanenitrile is sourced from PubChem (CID 62992780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).