1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline

C13H14ClNO3S — CID 106540316

IUPAC1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline
SMILESCOc1cccc2c(S(=O)(=O)CCCCl)nccc12
InChIInChI=1S/C13H14ClNO3S/c1-18-12-5-2-4-11-10(12)6-8-15-13(11)19(16,17)9-3-7-14/h2,4-6,8H,3,7,9H2,1H3
InChIKeyYWHSXCIHSRAURB-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.65
Rot. Bonds5

About 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline

1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline (PubChem CID 106540316) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline
PubChem CID106540316
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline
SMILESCOc1cccc2c(S(=O)(=O)CCCCl)nccc12
InChIInChI=1S/C13H14ClNO3S/c1-18-12-5-2-4-11-10(12)6-8-15-13(11)19(16,17)9-3-7-14/h2,4-6,8H,3,7,9H2,1H3
InChIKeyYWHSXCIHSRAURB-UHFFFAOYSA-N
XLogP2.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide
CID 106541881
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
CID 106337312
N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
CID 106542513
3,4-dimethoxypyridine-2-sulfonyl chloride
CID 141469217
3-(5-methoxyisoquinolin-1-yl)-2,2-dimethylpropan-1-amine
CID 82576978
N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542749
N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
CID 114154936
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-hydroxy-5-methoxyisoquinoline-1-carboxamide
CID 82574351
5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539682

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline?
The IUPAC name of 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline (CID 106540316) is 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline is COc1cccc2c(S(=O)(=O)CCCCl)nccc12.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline?
The InChIKey is YWHSXCIHSRAURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-18-12-5-2-4-11-10(12)6-8-15-13(11)19(16,17)9-3-7-14/h2,4-6,8H,3,7,9H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline?
1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline has a molecular weight of 299.78 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-5-methoxyisoquinoline is sourced from PubChem (CID 106540316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).