2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene

C23H33NO2S — CID 143182411

IUPAC2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(S(C)(=O)=O)cc1.CCCCN1CCc2ccccc2C1
InChIInChI=1S/C13H19N.C10H14O2S/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;1-8(2)9-4-6-10(7-5-9)13(3,11)12/h4-7H,2-3,8-11H2,1H3;4-8H,1-3H3
InChIKeyHNCWFXFRLLDHOM-UHFFFAOYSA-N
MW387.59 g/mol
LogP5.06
Rot. Bonds5

About 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene

2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene (PubChem CID 143182411) has the molecular formula C23H33NO2S and a molecular weight of 387.59 g/mol. Its IUPAC name is 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
PubChem CID143182411
Molecular FormulaC23H33NO2S
Molecular Weight387.59 g/mol
Exact Mass387.22
IUPAC Name2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(S(C)(=O)=O)cc1.CCCCN1CCc2ccccc2C1
InChIInChI=1S/C13H19N.C10H14O2S/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;1-8(2)9-4-6-10(7-5-9)13(3,11)12/h4-7H,2-3,8-11H2,1H3;4-8H,1-3H3
InChIKeyHNCWFXFRLLDHOM-UHFFFAOYSA-N
XLogP5.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane
CID 143182434
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 157149924
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67228381
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene?
The IUPAC name of 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene (CID 143182411) is 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene is CC(C)c1ccc(S(C)(=O)=O)cc1.CCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene?
The InChIKey is HNCWFXFRLLDHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C10H14O2S/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;1-8(2)9-4-6-10(7-5-9)13(3,11)12/h4-7H,2-3,8-11H2,1H3;4-8H,1-3H3.
What are the key properties of 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene?
2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene has a molecular weight of 387.59 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene is sourced from PubChem (CID 143182411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).