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

C21H22F3NO6S — CID 26942459

IUPACmethyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO6S/c1-29-18-10-13-8-9-25(17(12-20(26)31-3)16(13)11-19(18)30-2)32(27,28)15-6-4-14(5-7-15)21(22,23)24/h4-7,10-11,17H,8-9,12H2,1-3H3/t17-/m1/s1
InChIKeyUSSMRZXHMLZQGQ-QGZVFWFLSA-N
MW473.47 g/mol
LogP3.57
Rot. Bonds6

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

methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 26942459) has the molecular formula C21H22F3NO6S and a molecular weight of 473.47 g/mol. Its IUPAC name is methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID26942459
Molecular FormulaC21H22F3NO6S
Molecular Weight473.47 g/mol
Exact Mass473.11
IUPAC Namemethyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO6S/c1-29-18-10-13-8-9-25(17(12-20(26)31-3)16(13)11-19(18)30-2)32(27,28)15-6-4-14(5-7-15)21(22,23)24/h4-7,10-11,17H,8-9,12H2,1-3H3/t17-/m1/s1
InChIKeyUSSMRZXHMLZQGQ-QGZVFWFLSA-N
XLogP3.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
methyl 2-[(1S)-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942462
methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55544764
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999002
methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705030
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705038
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92716011

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 26942459) is methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is USSMRZXHMLZQGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22F3NO6S/c1-29-18-10-13-8-9-25(17(12-20(26)31-3)16(13)11-19(18)30-2)32(27,28)15-6-4-14(5-7-15)21(22,23)24/h4-7,10-11,17H,8-9,12H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 473.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 26942459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).