2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C17H19NO4S — CID 756352

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

About 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 756352) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID756352
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C17H19NO4S/c1-21-15-7-8-16(22-2)17(11-15)23(19,20)18-10-9-13-5-3-4-6-14(13)12-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyAZCPRJDYCCYCAD-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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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 753266
1-Benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 2293923
2-[(3,4-Dimethoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 667700
N-benzyl-2,5-dimethoxybenzenesulfonamide
CID 741450
N,N-dibenzyl-2,5-dimethoxybenzenesulfonamide
CID 1339330
1-[[1-(2,5-Dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 11511522
2,5-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 648432
1-Benzyl-4-(2-methoxy-5-methyl-benzenesulfonyl)-piperazine
CID 654169
2-({1-[(2,5-Dimethoxyphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline
CID 1093361
1-(2,5-Dimethoxyphenyl)sulfonyl-4-(phenylmethyl)piperazine
CID 1106577
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 1864366

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 756352) is 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is AZCPRJDYCCYCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-21-15-7-8-16(22-2)17(11-15)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-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(2,5-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-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 756352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).