2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline

C12H16ClNO2S — CID 28704624

IUPAC2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(CCCCl)N1CCc2ccccc2C1
InChIInChI=1S/C12H16ClNO2S/c13-7-3-9-17(15,16)14-8-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10H2
InChIKeyIIOLMAKQTDIUCY-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.00
Rot. Bonds4

About 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline

2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 28704624) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
PubChem CID28704624
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Name2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(CCCCl)N1CCc2ccccc2C1
InChIInChI=1S/C12H16ClNO2S/c13-7-3-9-17(15,16)14-8-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10H2
InChIKeyIIOLMAKQTDIUCY-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)hexan-1-amine
CID 67015451
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
1-(4-chlorobutylsulfonyl)-2,3-dihydroindole
CID 28704649
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide
CID 27377357
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-naphthalen-1-ylacetamide
CID 27377379
1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine
CID 116814973
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide
CID 27377352
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2,6-difluorobenzamide
CID 16809508
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide
CID 110342779
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3,5-dimethylphenyl)propanamide
CID 110342768

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline (CID 28704624) is 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(CCCCl)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is IIOLMAKQTDIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-7-3-9-17(15,16)14-8-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10H2.
What are the key properties of 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline?
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 273.79 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 28704624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).