[4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H19NO3S — CID 2909438

IUPAC[4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H19NO3S/c24-22(23-15-14-17-6-4-5-7-19(17)16-23)18-10-12-21(13-11-18)27(25,26)20-8-2-1-3-9-20/h1-13H,14-16H2
InChIKeyAMVLAWVJOAZWHI-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.72
Rot. Bonds3

About [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2909438) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2909438
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name[4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H19NO3S/c24-22(23-15-14-17-6-4-5-7-19(17)16-23)18-10-12-21(13-11-18)27(25,26)20-8-2-1-3-9-20/h1-13H,14-16H2
InChIKeyAMVLAWVJOAZWHI-UHFFFAOYSA-N
XLogP3.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(2-(N-(4'-(benzylsulfonyl)benzoyl)-N-methylamino)ethyl)piperidine
CID 197239
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(benzylsulfonyl)-N-methylbenzamide Hydrochloride
CID 197240
Piperidine Derivative 22
CID 10029132
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
Piperidine Derivative 3m
CID 14096766
4-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)benzenesulfonamide
CID 91827505
[4-((R)-3-Methyl-4-{(S)-1-[4-(toluene-3-sulfonyl)-phenyl]-ethyl}-piperazin-1-yl)-piperidin-1-yl]-o-tolyl-methanone
CID 44378764
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone
CID 511307
4-Benzenesulfonyl-N,N-diethyl-benzamide
CID 823600
2-{2-[(2-Methoxyethyl)thio]benzoyl}-1,2,3,4-tetrahydroisoquinoline
CID 2218461
2-[2-(Methylthio)benzoyl]-1,2,3,4-tetrahydroisoquinoline
CID 2228740
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone
CID 2474752

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2909438) is [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is AMVLAWVJOAZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-22(23-15-14-17-6-4-5-7-19(17)16-23)18-10-12-21(13-11-18)27(25,26)20-8-2-1-3-9-20/h1-13H,14-16H2.
What are the key properties of [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 377.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2909438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).