5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline

C17H20N2O2S — CID 53410190

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(N2CCc3ccccc3C2)cc1N
InChIInChI=1S/C17H20N2O2S/c1-2-22(20,21)17-8-7-15(11-16(17)18)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,2,9-10,12,18H2,1H3
InChIKeyDHNXUIBDBLXWOI-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.63
Rot. Bonds3

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline (PubChem CID 53410190) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline
PubChem CID53410190
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(N2CCc3ccccc3C2)cc1N
InChIInChI=1S/C17H20N2O2S/c1-2-22(20,21)17-8-7-15(11-16(17)18)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,2,9-10,12,18H2,1H3
InChIKeyDHNXUIBDBLXWOI-UHFFFAOYSA-N
XLogP2.63
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 167892514
4-(1,3-dihydroisoindol-2-yl)benzene-1,2-diamine
CID 106750709
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide
CID 115992229
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline
CID 112983357
6-(3,4-dihydro-1H-isoquinolin-2-yl)quinazoline-2,4-diamine
CID 90680235
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline
CID 110454622
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline (CID 53410190) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(N2CCc3ccccc3C2)cc1N.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline?
The InChIKey is DHNXUIBDBLXWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-2-22(20,21)17-8-7-15(11-16(17)18)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,2,9-10,12,18H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline has a molecular weight of 316.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline is sourced from PubChem (CID 53410190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).