1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide

C16H18N2O2S — CID 61116120

IUPAC1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCC2Cc3ccccc32)c1
InChIInChI=1S/C16H18N2O2S/c17-15-6-3-4-12(8-15)11-21(19,20)18-10-14-9-13-5-1-2-7-16(13)14/h1-8,14,18H,9-11,17H2
InChIKeyJREBUJRTOJQNJM-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.03
Rot. Bonds5

About 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide

1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide (PubChem CID 61116120) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
PubChem CID61116120
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCC2Cc3ccccc32)c1
InChIInChI=1S/C16H18N2O2S/c17-15-6-3-4-12(8-15)11-21(19,20)18-10-14-9-13-5-1-2-7-16(13)14/h1-8,14,18H,9-11,17H2
InChIKeyJREBUJRTOJQNJM-UHFFFAOYSA-N
XLogP2.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
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 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide (CID 61116120) is 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide is Nc1cccc(CS(=O)(=O)NCC2Cc3ccccc32)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide?
The InChIKey is JREBUJRTOJQNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-15-6-3-4-12(8-15)11-21(19,20)18-10-14-9-13-5-1-2-7-16(13)14/h1-8,14,18H,9-11,17H2.
What are the key properties of 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide?
1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide is sourced from PubChem (CID 61116120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).