(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine

C12H18N2O2S — CID 113369044

IUPAC(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
SMILESCCS(=O)(=O)N1CCc2ccccc2C1CN
InChIInChI=1S/C12H18N2O2S/c1-2-17(15,16)14-8-7-10-5-3-4-6-11(10)12(14)9-13/h3-6,12H,2,7-9,13H2,1H3
InChIKeyBXGQCWNOGRWABC-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.89
Rot. Bonds3

About (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine

(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine (PubChem CID 113369044) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine.

Molecular Properties

Compound Name(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
PubChem CID113369044
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
SMILESCCS(=O)(=O)N1CCc2ccccc2C1CN
InChIInChI=1S/C12H18N2O2S/c1-2-17(15,16)14-8-7-10-5-3-4-6-11(10)12(14)9-13/h3-6,12H,2,7-9,13H2,1H3
InChIKeyBXGQCWNOGRWABC-UHFFFAOYSA-N
XLogP0.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114804954
3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole
CID 97217878
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 110661445
(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 97102375
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
CID 63949438
methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 113369056
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 14787908
[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine
CID 174860647
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 97247505

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine?
The IUPAC name of (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine (CID 113369044) is (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine.
What is the SMILES notation for (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine?
The canonical SMILES for (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine is CCS(=O)(=O)N1CCc2ccccc2C1CN.
What is the InChIKey of (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine?
The InChIKey is BXGQCWNOGRWABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-17(15,16)14-8-7-10-5-3-4-6-11(10)12(14)9-13/h3-6,12H,2,7-9,13H2,1H3.
What are the key properties of (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine?
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine has a molecular weight of 254.35 g/mol, XLogP of 0.89, 3 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-1-yl)methanamine is sourced from PubChem (CID 113369044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).