(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline

C19H21NO2S — CID 97247505

IUPAC(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(C1CC1)N1CCc2ccccc2[C@H]1Cc1ccccc1
InChIInChI=1S/C19H21NO2S/c21-23(22,17-10-11-17)20-13-12-16-8-4-5-9-18(16)19(20)14-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2/t19-/m1/s1
InChIKeySYHJASLMWAINTO-LJQANCHMSA-N
MW327.45 g/mol
LogP3.32
Rot. Bonds4

About (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline

(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 97247505) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID97247505
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(C1CC1)N1CCc2ccccc2[C@H]1Cc1ccccc1
InChIInChI=1S/C19H21NO2S/c21-23(22,17-10-11-17)20-13-12-16-8-4-5-9-18(16)19(20)14-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2/t19-/m1/s1
InChIKeySYHJASLMWAINTO-LJQANCHMSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 97102375
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
CID 97248620
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline
CID 139513403
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
4-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 71908886
1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114804954
5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide
CID 154872518
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732

Frequently Asked Questions

What is the IUPAC name of (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 97247505) is (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(C1CC1)N1CCc2ccccc2[C@H]1Cc1ccccc1.
What is the InChIKey of (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SYHJASLMWAINTO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21NO2S/c21-23(22,17-10-11-17)20-13-12-16-8-4-5-9-18(16)19(20)14-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2/t19-/m1/s1.
What are the key properties of (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline?
(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 97247505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).