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

C19H23NO5S — CID 2031557

IUPAC2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C19H23NO5S/c1-4-25-16-5-7-17(8-6-16)26(21,22)20-10-9-14-11-18(23-2)19(24-3)12-15(14)13-20/h5-8,11-12H,4,9-10,13H2,1-3H3
InChIKeyPNRVFMCIFSAMPZ-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.85
Rot. Bonds6

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

2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 2031557) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID2031557
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C19H23NO5S/c1-4-25-16-5-7-17(8-6-16)26(21,22)20-10-9-14-11-18(23-2)19(24-3)12-15(14)13-20/h5-8,11-12H,4,9-10,13H2,1-3H3
InChIKeyPNRVFMCIFSAMPZ-UHFFFAOYSA-N
XLogP2.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 2031557) is 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is CCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is PNRVFMCIFSAMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-4-25-16-5-7-17(8-6-16)26(21,22)20-10-9-14-11-18(23-2)19(24-3)12-15(14)13-20/h5-8,11-12H,4,9-10,13H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 377.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2031557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).