3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile

C11H15N3O2S — CID 79850532

IUPAC3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
SMILESCN(CCS(C)(=O)=O)c1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3O2S/c1-14(5-6-17(2,15)16)11-4-3-9(8-12)7-10(11)13/h3-4,7H,5-6,13H2,1-2H3
InChIKeyOGLFRKWWZBHEGN-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.62
Rot. Bonds4

About 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile

3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile (PubChem CID 79850532) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
PubChem CID79850532
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
SMILESCN(CCS(C)(=O)=O)c1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3O2S/c1-14(5-6-17(2,15)16)11-4-3-9(8-12)7-10(11)13/h3-4,7H,5-6,13H2,1-2H3
InChIKeyOGLFRKWWZBHEGN-UHFFFAOYSA-N
XLogP0.62
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849719
2-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carbonitrile
CID 79858347
2-(2-amino-4-cyano-N-methylanilino)-N-methylacetamide
CID 43518183
3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
CID 115127506
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
4-bromo-2-N-methyl-2-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849633
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
2-(2-amino-4-cyano-N-methylanilino)-N-cyclopropylacetamide
CID 43577880
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile?
The IUPAC name of 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile (CID 79850532) is 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile?
The canonical SMILES for 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile is CN(CCS(C)(=O)=O)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile?
The InChIKey is OGLFRKWWZBHEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-14(5-6-17(2,15)16)11-4-3-9(8-12)7-10(11)13/h3-4,7H,5-6,13H2,1-2H3.
What are the key properties of 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile?
3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile has a molecular weight of 253.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile is sourced from PubChem (CID 79850532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).