2-amino-5-(3-methylsulfonylphenoxy)benzonitrile

C14H12N2O3S — CID 115499811

IUPAC2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
SMILESCS(=O)(=O)c1cccc(Oc2ccc(N)c(C#N)c2)c1
InChIInChI=1S/C14H12N2O3S/c1-20(17,18)13-4-2-3-11(8-13)19-12-5-6-14(16)10(7-12)9-15/h2-8H,16H2,1H3
InChIKeyKOPAOCLTFSWLHZ-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.34
Rot. Bonds3

About 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile

2-amino-5-(3-methylsulfonylphenoxy)benzonitrile (PubChem CID 115499811) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
PubChem CID115499811
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
SMILESCS(=O)(=O)c1cccc(Oc2ccc(N)c(C#N)c2)c1
InChIInChI=1S/C14H12N2O3S/c1-20(17,18)13-4-2-3-11(8-13)19-12-5-6-14(16)10(7-12)9-15/h2-8H,16H2,1H3
InChIKeyKOPAOCLTFSWLHZ-UHFFFAOYSA-N
XLogP2.34
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-methylsulfonylphenoxy)pyridine-3-carbonitrile
CID 60924024
2-amino-5-(3-ethylphenoxy)benzonitrile
CID 113324087
4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
CID 114902433
4-fluoro-2-(3-methylsulfonylphenoxy)aniline
CID 62375952
1-[4-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807091
3-(3-methylsulfonylphenoxy)benzenethiol
CID 155585061
2-[4-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 63803153
3-(3-methylsulfonylphenoxy)pyrazine-2-carbonitrile
CID 60620396
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
(2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone
CID 68670033
2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 115499738

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile?
The IUPAC name of 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile (CID 115499811) is 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile.
What is the SMILES notation for 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile?
The canonical SMILES for 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile is CS(=O)(=O)c1cccc(Oc2ccc(N)c(C#N)c2)c1.
What is the InChIKey of 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile?
The InChIKey is KOPAOCLTFSWLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-20(17,18)13-4-2-3-11(8-13)19-12-5-6-14(16)10(7-12)9-15/h2-8H,16H2,1H3.
What are the key properties of 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile?
2-amino-5-(3-methylsulfonylphenoxy)benzonitrile has a molecular weight of 288.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-methylsulfonylphenoxy)benzonitrile is sourced from PubChem (CID 115499811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).