2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine

C11H16N2O2S — CID 28707250

IUPAC2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCCS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C11H16N2O2S/c1-2-16(14,15)13-6-5-9-3-4-11(12)7-10(9)8-13/h3-4,7H,2,5-6,8,12H2,1H3
InChIKeyUZAIQRJZIIRLDP-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.98
Rot. Bonds2

About 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine

2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 28707250) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID28707250
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCCS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C11H16N2O2S/c1-2-16(14,15)13-6-5-9-3-4-11(12)7-10(9)8-13/h3-4,7H,2,5-6,8,12H2,1H3
InChIKeyUZAIQRJZIIRLDP-UHFFFAOYSA-N
XLogP0.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.98
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-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 28707250) is 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine is CCS(=O)(=O)N1CCc2ccc(N)cc2C1.
What is the InChIKey of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is UZAIQRJZIIRLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-16(14,15)13-6-5-9-3-4-11(12)7-10(9)8-13/h3-4,7H,2,5-6,8,12H2,1H3.
What are the key properties of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 240.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 28707250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).