2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline

C16H17NO2S — CID 669275

IUPAC2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C16H17NO2S/c18-20(19,13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17/h1-9H,10-13H2
InChIKeySHISYJAKZOFDCH-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.57
Rot. Bonds3

About 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline

2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 669275) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID669275
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C16H17NO2S/c18-20(19,13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17/h1-9H,10-13H2
InChIKeySHISYJAKZOFDCH-UHFFFAOYSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
1,2,3,4-Tetrahydroisoquinoline-2-sulfonamide
CID 14787907
(8aR,12aS,13aS)-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307716
(8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307719
2-Phenethyl-1,2,3,4-tetrahydroisoquinoline
CID 436347
2-[(4-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 753515
Esproquin Hydrochloride
CID 31950
2-[(2-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 863777
2-(2-Methylbenzyl)-6-(4-methylbenzyl)-1,2,6-thiadiazinane 1,1-dioxide
CID 20921543
2-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 3839722
(E)-1-benzyl-4-(styrylsulfonyl)piperazine
CID 882298
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 6923554

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 669275) is 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SHISYJAKZOFDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-20(19,13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17/h1-9H,10-13H2.
What are the key properties of 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline?
2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 287.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 669275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).