(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline

C17H19NO2S — CID 153432800

IUPAC(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1c2ccccc2CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-14-17-10-6-5-9-16(17)11-12-18(14)21(19,20)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3/t14-/m1/s1
InChIKeyRIKHLNSWTPAFQR-CQSZACIVSA-N
MW301.41 g/mol
LogP3.14
Rot. Bonds3

About (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline

(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 153432800) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID153432800
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1c2ccccc2CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-14-17-10-6-5-9-16(17)11-12-18(14)21(19,20)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3/t14-/m1/s1
InChIKeyRIKHLNSWTPAFQR-CQSZACIVSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline
CID 139513403
[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine
CID 174860647
(1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine
CID 134294100
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400681
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 97247505
(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 97102375
N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061

Frequently Asked Questions

What is the IUPAC name of (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline (CID 153432800) is (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline is C[C@@H]1c2ccccc2CCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RIKHLNSWTPAFQR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-14-17-10-6-5-9-16(17)11-12-18(14)21(19,20)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 301.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 153432800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).