2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C12H16ClNO4S — CID 55246587

IUPAC2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)CCl)CC2
InChIInChI=1S/C12H16ClNO4S/c1-17-11-5-9-3-4-14(19(15,16)8-13)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyMJRCTVKBFGYAJR-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.59
Rot. Bonds4

About 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 55246587) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID55246587
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)CCl)CC2
InChIInChI=1S/C12H16ClNO4S/c1-17-11-5-9-3-4-14(19(15,16)8-13)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyMJRCTVKBFGYAJR-UHFFFAOYSA-N
XLogP1.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.59
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

2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-2-methoxyacetamide
CID 16827039
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]cyclopropanecarboxamide
CID 16827031
2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 63665780
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide
CID 87408223
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750648
2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1306212
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 983821
2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 77051892
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide
CID 16827091

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 55246587) is 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(=O)(=O)CCl)CC2.
What is the InChIKey of 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is MJRCTVKBFGYAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-17-11-5-9-3-4-14(19(15,16)8-13)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 305.78 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 55246587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).