2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile

C13H18N4O2S — CID 115499159

IUPAC2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ccc(N)c(C#N)c2)CC1
InChIInChI=1S/C13H18N4O2S/c1-20(18,19)17-6-4-11(5-7-17)16-12-2-3-13(15)10(8-12)9-14/h2-3,8,11,16H,4-7,15H2,1H3
InChIKeySTCGTQCYHUMRBN-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.98
Rot. Bonds3

About 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile

2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile (PubChem CID 115499159) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile
PubChem CID115499159
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ccc(N)c(C#N)c2)CC1
InChIInChI=1S/C13H18N4O2S/c1-20(18,19)17-6-4-11(5-7-17)16-12-2-3-13(15)10(8-12)9-14/h2-3,8,11,16H,4-7,15H2,1H3
InChIKeySTCGTQCYHUMRBN-UHFFFAOYSA-N
XLogP0.98
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile 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-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile (CID 115499159) is 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile is CS(=O)(=O)N1CCC(Nc2ccc(N)c(C#N)c2)CC1.
What is the InChIKey of 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is STCGTQCYHUMRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-20(18,19)17-6-4-11(5-7-17)16-12-2-3-13(15)10(8-12)9-14/h2-3,8,11,16H,4-7,15H2,1H3.
What are the key properties of 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile?
2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 115499159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).