2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline

C20H23NO4S — CID 15306503

IUPAC2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline
SMILESCCC1c2cc(OC)c(OC)cc2C=CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-4-18-17-13-20(25-3)19(24-2)12-16(17)10-11-21(18)26(22,23)14-15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3
InChIKeyBSRWLKOBWCYMMV-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.97
Rot. Bonds6

About 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline

2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline (PubChem CID 15306503) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline.

Molecular Properties

Compound Name2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline
PubChem CID15306503
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline
SMILESCCC1c2cc(OC)c(OC)cc2C=CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-4-18-17-13-20(25-3)19(24-2)12-16(17)10-11-21(18)26(22,23)14-15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3
InChIKeyBSRWLKOBWCYMMV-UHFFFAOYSA-N
XLogP3.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4647369
1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 50809020
1-(3,4-dimethoxyphenyl)-2-hydroxy-6,7-dimethoxy-1H-isoquinoline;hydrochloride
CID 70630087
benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
CID 138972336
2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione
CID 68612974
N-(5-ethyl-2-methoxyphenyl)-1-phenylmethanesulfonamide
CID 110777258
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
N-(4,5-dimethoxy-2-methylphenyl)-1-phenylmethanesulfonamide
CID 8516229
[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
CID 65343819

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline?
The IUPAC name of 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline (CID 15306503) is 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline.
What is the SMILES notation for 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline?
The canonical SMILES for 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline is CCC1c2cc(OC)c(OC)cc2C=CN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline?
The InChIKey is BSRWLKOBWCYMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-18-17-13-20(25-3)19(24-2)12-16(17)10-11-21(18)26(22,23)14-15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3.
What are the key properties of 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline?
2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline has a molecular weight of 373.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline is sourced from PubChem (CID 15306503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).