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

C16H17NO2S — CID 81192305

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline
SMILESCc1ccc(S(=O)(=O)CC2Cc3ccccc32)c(N)c1
InChIInChI=1S/C16H17NO2S/c1-11-6-7-16(15(17)8-11)20(18,19)10-13-9-12-4-2-3-5-14(12)13/h2-8,13H,9-10,17H2,1H3
InChIKeyLYOGCWPEPSONSJ-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.69
Rot. Bonds3

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline (PubChem CID 81192305) 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)-5-methylaniline.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline
PubChem CID81192305
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline
SMILESCc1ccc(S(=O)(=O)CC2Cc3ccccc32)c(N)c1
InChIInChI=1S/C16H17NO2S/c1-11-6-7-16(15(17)8-11)20(18,19)10-13-9-12-4-2-3-5-14(12)13/h2-8,13H,9-10,17H2,1H3
InChIKeyLYOGCWPEPSONSJ-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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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-6-methylaniline
CID 81188479
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline
CID 66396037
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline
CID 63771301
2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 129403673
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
1-(2-amino-4-methylphenyl)sulfonylpropan-2-ol
CID 107889485
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
CID 82757471
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzenesulfonamide
CID 61113853

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline (CID 81192305) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline is Cc1ccc(S(=O)(=O)CC2Cc3ccccc32)c(N)c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline?
The InChIKey is LYOGCWPEPSONSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-6-7-16(15(17)8-11)20(18,19)10-13-9-12-4-2-3-5-14(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)-5-methylaniline?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-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)-5-methylaniline is sourced from PubChem (CID 81192305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).