2-(2-amino-3-methylphenyl)sulfonylpropanenitrile

C10H12N2O2S — CID 81189066

IUPAC2-(2-amino-3-methylphenyl)sulfonylpropanenitrile
SMILESCc1cccc(S(=O)(=O)C(C)C#N)c1N
InChIInChI=1S/C10H12N2O2S/c1-7-4-3-5-9(10(7)12)15(13,14)8(2)6-11/h3-5,8H,12H2,1-2H3
InChIKeyJCFFXDXTCLRZNZ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.26
Rot. Bonds2

About 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile

2-(2-amino-3-methylphenyl)sulfonylpropanenitrile (PubChem CID 81189066) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name2-(2-amino-3-methylphenyl)sulfonylpropanenitrile
PubChem CID81189066
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-(2-amino-3-methylphenyl)sulfonylpropanenitrile
SMILESCc1cccc(S(=O)(=O)C(C)C#N)c1N
InChIInChI=1S/C10H12N2O2S/c1-7-4-3-5-9(10(7)12)15(13,14)8(2)6-11/h3-5,8H,12H2,1-2H3
InChIKeyJCFFXDXTCLRZNZ-UHFFFAOYSA-N
XLogP1.26
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(1-phenylethylsulfonyl)aniline
CID 81187771
2-(4-amino-3-methylphenyl)sulfonylpropanenitrile
CID 81182427
2-(2-amino-3-methylphenyl)sulfonyl-N-(2-methylbutan-2-yl)propanamide
CID 81187150
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120239
2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile
CID 64692244
2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline
CID 106735771
2-[2-(dimethylamino)ethylsulfonyl]-6-methylaniline
CID 81189641
2-cycloheptylsulfonyl-6-methylaniline
CID 82935936
N'-(2-amino-3-methylphenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 173497553
2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline
CID 81189069
2-(2-amino-3-methylphenyl)sulfonyl-N-(2-methylpropyl)acetamide
CID 81187306

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile?
The IUPAC name of 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile (CID 81189066) is 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile?
The canonical SMILES for 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile is Cc1cccc(S(=O)(=O)C(C)C#N)c1N.
What is the InChIKey of 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile?
The InChIKey is JCFFXDXTCLRZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-7-4-3-5-9(10(7)12)15(13,14)8(2)6-11/h3-5,8H,12H2,1-2H3.
What are the key properties of 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile?
2-(2-amino-3-methylphenyl)sulfonylpropanenitrile has a molecular weight of 224.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 81189066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).