2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C17H19NO4S — CID 667700

IUPAC2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C17H19NO4S/c1-21-16-8-7-15(11-17(16)22-2)23(19,20)18-10-9-13-5-3-4-6-14(13)12-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFLLSWGKZEVITMG-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.45
Rot. Bonds4

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

2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 667700) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID667700
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C17H19NO4S/c1-21-16-8-7-15(11-17(16)22-2)23(19,20)18-10-9-13-5-3-4-6-14(13)12-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFLLSWGKZEVITMG-UHFFFAOYSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 667700) is 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FLLSWGKZEVITMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-21-16-8-7-15(11-17(16)22-2)23(19,20)18-10-9-13-5-3-4-6-14(13)12-18/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 333.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 667700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).