(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine

C10H14N2O2S — CID 131978198

IUPAC(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1N
InChIInChI=1S/C10H14N2O2S/c1-15(13,14)12-7-9-5-3-2-4-8(9)6-10(12)11/h2-5,10H,6-7,11H2,1H3/t10-/m1/s1
InChIKeyGIYPFBHAJFFBTN-SNVBAGLBSA-N
MW226.30 g/mol
LogP0.29
Rot. Bonds1

About (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine

(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine (PubChem CID 131978198) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine.

Molecular Properties

Compound Name(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine
PubChem CID131978198
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1N
InChIInChI=1S/C10H14N2O2S/c1-15(13,14)12-7-9-5-3-2-4-8(9)6-10(12)11/h2-5,10H,6-7,11H2,1H3/t10-/m1/s1
InChIKeyGIYPFBHAJFFBTN-SNVBAGLBSA-N
XLogP0.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
CID 51147501
3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 142974861
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2561732
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750686
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750689
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8558717
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28788189
2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43210830

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine?
The IUPAC name of (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine (CID 131978198) is (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine.
What is the SMILES notation for (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine?
The canonical SMILES for (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine is CS(=O)(=O)N1Cc2ccccc2C[C@@H]1N.
What is the InChIKey of (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine?
The InChIKey is GIYPFBHAJFFBTN-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-15(13,14)12-7-9-5-3-2-4-8(9)6-10(12)11/h2-5,10H,6-7,11H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine?
(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine has a molecular weight of 226.30 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine is sourced from PubChem (CID 131978198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).