2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline

C15H17N3O2S — CID 142115341

IUPAC2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline
SMILESCNc1ccc(S(C)(=O)=O)cc1.N#Cc1ccccc1N
InChIInChI=1S/C8H11NO2S.C7H6N2/c1-9-7-3-5-8(6-4-7)12(2,10)11;8-5-6-3-1-2-4-7(6)9/h3-6,9H,1-2H3;1-4H,9H2
InChIKeyIHHFPWBYJJMVMX-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.27
Rot. Bonds2

About 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline

2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline (PubChem CID 142115341) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline
PubChem CID142115341
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline
SMILESCNc1ccc(S(C)(=O)=O)cc1.N#Cc1ccccc1N
InChIInChI=1S/C8H11NO2S.C7H6N2/c1-9-7-3-5-8(6-4-7)12(2,10)11;8-5-6-3-1-2-4-7(6)9/h3-6,9H,1-2H3;1-4H,9H2
InChIKeyIHHFPWBYJJMVMX-UHFFFAOYSA-N
XLogP2.27
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminobenzonitrile;methane
CID 175308873
2-aminobenzonitrile;hydroiodide
CID 68879264
3-methyl-2-(4-methylsulfonylphenyl)benzonitrile
CID 172915356
2-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 115367088
5-(4-methylsulfonylanilino)-1H-pyrazole-4-carbonitrile
CID 58285154
4-methyl-2-(4-methylsulfonylanilino)benzonitrile
CID 62302949
2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
CID 123793493
3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide
CID 28522562
4-[4-(methylamino)phenyl]sulfonylaniline
CID 504062
2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
CID 64697357
4-amino-6-(4-methylsulfonylanilino)-2-phenoxypyridine-3-carbonitrile
CID 143926924
2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
CID 115499811

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline?
The IUPAC name of 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline (CID 142115341) is 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline.
What is the SMILES notation for 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline?
The canonical SMILES for 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline is CNc1ccc(S(C)(=O)=O)cc1.N#Cc1ccccc1N.
What is the InChIKey of 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline?
The InChIKey is IHHFPWBYJJMVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S.C7H6N2/c1-9-7-3-5-8(6-4-7)12(2,10)11;8-5-6-3-1-2-4-7(6)9/h3-6,9H,1-2H3;1-4H,9H2.
What are the key properties of 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline?
2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline has a molecular weight of 303.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline is sourced from PubChem (CID 142115341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).