ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C21H25NO6S — CID 92706150

IUPACethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C21H25NO6S/c1-4-28-21(23)14-18-17-8-6-5-7-15(17)11-12-22(18)29(24,25)20-13-16(26-2)9-10-19(20)27-3/h5-10,13,18H,4,11-12,14H2,1-3H3/t18-/m1/s1
InChIKeyQSBBNCCSWLGUIF-GOSISDBHSA-N
MW419.50 g/mol
LogP2.95
Rot. Bonds7

About ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92706150) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID92706150
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C21H25NO6S/c1-4-28-21(23)14-18-17-8-6-5-7-15(17)11-12-22(18)29(24,25)20-13-16(26-2)9-10-19(20)27-3/h5-10,13,18H,4,11-12,14H2,1-3H3/t18-/m1/s1
InChIKeyQSBBNCCSWLGUIF-GOSISDBHSA-N
XLogP2.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705043
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23850612
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23907300
2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 53072127
ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276464
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2391797
methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705030
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4608602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92706150) is ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is QSBBNCCSWLGUIF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-4-28-21(23)14-18-17-8-6-5-7-15(17)11-12-22(18)29(24,25)20-13-16(26-2)9-10-19(20)27-3/h5-10,13,18H,4,11-12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 419.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92706150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).