2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile

C15H14N2O2S — CID 81180802

IUPAC2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2C#N)c(N)c1
InChIInChI=1S/C15H14N2O2S/c1-11-6-7-15(14(17)8-11)20(18,19)10-13-5-3-2-4-12(13)9-16/h2-8H,10,17H2,1H3
InChIKeyLUMWMKAMTBHGGO-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.42
Rot. Bonds3

About 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile

2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile (PubChem CID 81180802) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
PubChem CID81180802
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2C#N)c(N)c1
InChIInChI=1S/C15H14N2O2S/c1-11-6-7-15(14(17)8-11)20(18,19)10-13-5-3-2-4-12(13)9-16/h2-8H,10,17H2,1H3
InChIKeyLUMWMKAMTBHGGO-UHFFFAOYSA-N
XLogP2.42
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.42
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-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
CID 81201156
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120201
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448
2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 64692198
2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81191177
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697
4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191591
2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
CID 81192579
2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile
CID 134695126
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile (CID 81180802) is 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile is Cc1ccc(S(=O)(=O)Cc2ccccc2C#N)c(N)c1.
What is the InChIKey of 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile?
The InChIKey is LUMWMKAMTBHGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11-6-7-15(14(17)8-11)20(18,19)10-13-5-3-2-4-12(13)9-16/h2-8H,10,17H2,1H3.
What are the key properties of 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile?
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile has a molecular weight of 286.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 81180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).