2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile

C15H14N2O2S — CID 1536

IUPAC2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile
SMILESCc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIInChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKeySWGDXLAZBZDUBR-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.59
Rot. Bonds2

About 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile

2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile (PubChem CID 1536) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile
PubChem CID1536
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile
SMILESCc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIInChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKeySWGDXLAZBZDUBR-UHFFFAOYSA-N
XLogP2.59
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile?
The IUPAC name of 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile (CID 1536) is 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile.
What is the SMILES notation for 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile?
The canonical SMILES for 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile is Cc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1.
What is the InChIKey of 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile?
The InChIKey is SWGDXLAZBZDUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3.
What are the key properties of 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile?
2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile has a molecular weight of 286.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile is sourced from PubChem (CID 1536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).