2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline

C16H17NO2S — CID 81188479

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline
SMILESCc1cccc(S(=O)(=O)CC2Cc3ccccc32)c1N
InChIInChI=1S/C16H17NO2S/c1-11-5-4-8-15(16(11)17)20(18,19)10-13-9-12-6-2-3-7-14(12)13/h2-8,13H,9-10,17H2,1H3
InChIKeyMMCXGVAIZKBHNN-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.69
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline (PubChem CID 81188479) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline
PubChem CID81188479
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline
SMILESCc1cccc(S(=O)(=O)CC2Cc3ccccc32)c1N
InChIInChI=1S/C16H17NO2S/c1-11-5-4-8-15(16(11)17)20(18,19)10-13-9-12-6-2-3-7-14(12)13/h2-8,13H,9-10,17H2,1H3
InChIKeyMMCXGVAIZKBHNN-UHFFFAOYSA-N
XLogP2.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline (CID 81188479) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline is Cc1cccc(S(=O)(=O)CC2Cc3ccccc32)c1N.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline?
The InChIKey is MMCXGVAIZKBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-5-4-8-15(16(11)17)20(18,19)10-13-9-12-6-2-3-7-14(12)13/h2-8,13H,9-10,17H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline has a molecular weight of 287.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline is sourced from PubChem (CID 81188479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).