methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate

C19H21NO5S — CID 1092907

IUPACmethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C19H21NO5S/c1-14-11-17(7-8-18(14)25-13-19(21)24-2)26(22,23)20-10-9-15-5-3-4-6-16(15)12-20/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyQWUCYHCXLHRPAW-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate

methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate (PubChem CID 1092907) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate
PubChem CID1092907
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C19H21NO5S/c1-14-11-17(7-8-18(14)25-13-19(21)24-2)26(22,23)20-10-9-15-5-3-4-6-16(15)12-20/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyQWUCYHCXLHRPAW-UHFFFAOYSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate (CID 1092907) is methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C.
What is the InChIKey of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate?
The InChIKey is QWUCYHCXLHRPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14-11-17(7-8-18(14)25-13-19(21)24-2)26(22,23)20-10-9-15-5-3-4-6-16(15)12-20/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate?
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate has a molecular weight of 375.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylphenoxy]acetate is sourced from PubChem (CID 1092907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).