ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate

C21H25NO6S — CID 91325290

IUPACethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3C(C)C2)cc1C
InChIInChI=1S/C21H25NO6S/c1-4-27-21(24)13-28-20-8-6-18(9-14(20)2)29(25,26)22-11-15(3)19-7-5-17(23)10-16(19)12-22/h5-10,15,23H,4,11-13H2,1-3H3
InChIKeyZZZDKSJVOJAJOV-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate

ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate (PubChem CID 91325290) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate
PubChem CID91325290
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3C(C)C2)cc1C
InChIInChI=1S/C21H25NO6S/c1-4-27-21(24)13-28-20-8-6-18(9-14(20)2)29(25,26)22-11-15(3)19-7-5-17(23)10-16(19)12-22/h5-10,15,23H,4,11-13H2,1-3H3
InChIKeyZZZDKSJVOJAJOV-UHFFFAOYSA-N
XLogP2.95
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate with MolForge

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Related Compounds

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CID 2985818
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ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
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ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate
CID 58639145
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
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N-methyl-2-[2-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenoxy]acetamide
CID 97465851
N-(2,6-diethylphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126397479
N-(2,2-dimethylpropyl)-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate (CID 91325290) is ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3C(C)C2)cc1C.
What is the InChIKey of ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate?
The InChIKey is ZZZDKSJVOJAJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-4-27-21(24)13-28-20-8-6-18(9-14(20)2)29(25,26)22-11-15(3)19-7-5-17(23)10-16(19)12-22/h5-10,15,23H,4,11-13H2,1-3H3.
What are the key properties of ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate?
ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate has a molecular weight of 419.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 91325290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).