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

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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).