3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone

C20H21NO3S — CID 15997169

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C20H21NO3S/c1-15-6-8-18(9-7-15)25(23,24)20(11-12-20)19(22)21-13-10-16-4-2-3-5-17(16)14-21/h2-9H,10-14H2,1H3
InChIKeyDCBIOELSEQUODD-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.89
Rot. Bonds3

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

3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone (PubChem CID 15997169) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
PubChem CID15997169
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C20H21NO3S/c1-15-6-8-18(9-7-15)25(23,24)20(11-12-20)19(22)21-13-10-16-4-2-3-5-17(16)14-21/h2-9H,10-14H2,1H3
InChIKeyDCBIOELSEQUODD-UHFFFAOYSA-N
XLogP2.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydroindol-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
CID 4305804
[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 22429104
(3,5-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
CID 4110791
4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
CID 86651819
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 17457450
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
1-[1-(4-methylphenyl)sulfonylcyclopentanecarbonyl]piperidine-4-carboxylic acid
CID 119349604
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729472
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(4-methylphenyl)propan-1-one;methanol
CID 143161512

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone (CID 15997169) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone is Cc1ccc(S(=O)(=O)C2(C(=O)N3CCc4ccccc4C3)CC2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The InChIKey is DCBIOELSEQUODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15-6-8-18(9-7-15)25(23,24)20(11-12-20)19(22)21-13-10-16-4-2-3-5-17(16)14-21/h2-9H,10-14H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone has a molecular weight of 355.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone is sourced from PubChem (CID 15997169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).