methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C21H22F3NO7S — CID 55544764

IUPACmethyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H22F3NO7S/c1-29-18-9-13-7-8-25(17(12-20(26)31-3)16(13)11-19(18)30-2)33(27,28)15-6-4-5-14(10-15)32-21(22,23)24/h4-6,9-11,17H,7-8,12H2,1-3H3
InChIKeyKRCQHLPURUBSPJ-UHFFFAOYSA-N
MW489.47 g/mol
LogP3.45
Rot. Bonds7

About methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 55544764) has the molecular formula C21H22F3NO7S and a molecular weight of 489.47 g/mol. Its IUPAC name is methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID55544764
Molecular FormulaC21H22F3NO7S
Molecular Weight489.47 g/mol
Exact Mass489.11
IUPAC Namemethyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H22F3NO7S/c1-29-18-9-13-7-8-25(17(12-20(26)31-3)16(13)11-19(18)30-2)33(27,28)15-6-4-5-14(10-15)32-21(22,23)24/h4-6,9-11,17H,7-8,12H2,1-3H3
InChIKeyKRCQHLPURUBSPJ-UHFFFAOYSA-N
XLogP3.45
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 55544764) is methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is KRCQHLPURUBSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO7S/c1-29-18-9-13-7-8-25(17(12-20(26)31-3)16(13)11-19(18)30-2)33(27,28)15-6-4-5-14(10-15)32-21(22,23)24/h4-6,9-11,17H,7-8,12H2,1-3H3.
What are the key properties of methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 489.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 55544764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).