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

C18H21NO5S — CID 1072691

IUPAC6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C18H21NO5S/c1-22-15-4-6-16(7-5-15)25(20,21)19-9-8-13-10-17(23-2)18(24-3)11-14(13)12-19/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyNIEYAXYHSMXAJF-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.46
Rot. Bonds5

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

6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 1072691) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID1072691
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C18H21NO5S/c1-22-15-4-6-16(7-5-15)25(20,21)19-9-8-13-10-17(23-2)18(24-3)11-14(13)12-19/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyNIEYAXYHSMXAJF-UHFFFAOYSA-N
XLogP2.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 1072691) is 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1.
What is the InChIKey of 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NIEYAXYHSMXAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-22-15-4-6-16(7-5-15)25(20,21)19-9-8-13-10-17(23-2)18(24-3)11-14(13)12-19/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 363.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1072691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).