2-(4-amino-3-methylphenyl)sulfonylpropanenitrile

C10H12N2O2S — CID 81182427

IUPAC2-(4-amino-3-methylphenyl)sulfonylpropanenitrile
SMILESCc1cc(S(=O)(=O)C(C)C#N)ccc1N
InChIInChI=1S/C10H12N2O2S/c1-7-5-9(3-4-10(7)12)15(13,14)8(2)6-11/h3-5,8H,12H2,1-2H3
InChIKeyFLAQCJDOQPCAJY-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.26
Rot. Bonds2

About 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile

2-(4-amino-3-methylphenyl)sulfonylpropanenitrile (PubChem CID 81182427) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name2-(4-amino-3-methylphenyl)sulfonylpropanenitrile
PubChem CID81182427
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-(4-amino-3-methylphenyl)sulfonylpropanenitrile
SMILESCc1cc(S(=O)(=O)C(C)C#N)ccc1N
InChIInChI=1S/C10H12N2O2S/c1-7-5-9(3-4-10(7)12)15(13,14)8(2)6-11/h3-5,8H,12H2,1-2H3
InChIKeyFLAQCJDOQPCAJY-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-4-pentan-2-ylsulfonylaniline
CID 107889539
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
CID 55208345
2-(4-amino-3-methylphenyl)sulfonylbutanamide
CID 81182268
2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile
CID 79446886
2-(2-amino-3-methylphenyl)sulfonylpropanenitrile
CID 81189066
2-(4-amino-3-methylphenyl)sulfonyl-N-(2-methylbutan-2-yl)propanamide
CID 81185373
2-(4-amino-3-methylphenyl)sulfonyl-N-pentylpropanamide
CID 81185850
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
1-(4-chloro-3-methylphenyl)sulfonylethanamine
CID 117036191
2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile
CID 81186604
2-[(4-amino-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343811

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile?
The IUPAC name of 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile (CID 81182427) is 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile?
The canonical SMILES for 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile is Cc1cc(S(=O)(=O)C(C)C#N)ccc1N.
What is the InChIKey of 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile?
The InChIKey is FLAQCJDOQPCAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-7-5-9(3-4-10(7)12)15(13,14)8(2)6-11/h3-5,8H,12H2,1-2H3.
What are the key properties of 2-(4-amino-3-methylphenyl)sulfonylpropanenitrile?
2-(4-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-(4-amino-3-methylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 81182427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).