3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile

C15H20N2O3S — CID 107467482

IUPAC3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile
SMILESCOc1cccc(C#N)c1NC1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H20N2O3S/c1-20-14-8-3-5-11(10-16)15(14)17-12-6-4-7-13(9-12)21(2,18)19/h3,5,8,12-13,17H,4,6-7,9H2,1-2H3
InChIKeyFMGSPSHNQMMTBO-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.33
Rot. Bonds4

About 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile

3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile (PubChem CID 107467482) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile
PubChem CID107467482
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile
SMILESCOc1cccc(C#N)c1NC1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H20N2O3S/c1-20-14-8-3-5-11(10-16)15(14)17-12-6-4-7-13(9-12)21(2,18)19/h3,5,8,12-13,17H,4,6-7,9H2,1-2H3
InChIKeyFMGSPSHNQMMTBO-UHFFFAOYSA-N
XLogP2.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methoxy-2-[(3-methylsulfonylcyclohexyl)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 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile?
The IUPAC name of 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile (CID 107467482) is 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile is COc1cccc(C#N)c1NC1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile?
The InChIKey is FMGSPSHNQMMTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-14-8-3-5-11(10-16)15(14)17-12-6-4-7-13(9-12)21(2,18)19/h3,5,8,12-13,17H,4,6-7,9H2,1-2H3.
What are the key properties of 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile?
3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile has a molecular weight of 308.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 107467482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).