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

C18H19NO5S — CID 1083026

IUPACmethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H19NO5S/c1-23-18(20)13-24-16-6-8-17(9-7-16)25(21,22)19-11-10-14-4-2-3-5-15(14)12-19/h2-9H,10-13H2,1H3
InChIKeyXDZPUAKDFYSCHC-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.99
Rot. Bonds5

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

methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate (PubChem CID 1083026) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate
PubChem CID1083026
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H19NO5S/c1-23-18(20)13-24-16-6-8-17(9-7-16)25(21,22)19-11-10-14-4-2-3-5-15(14)12-19/h2-9H,10-13H2,1H3
InChIKeyXDZPUAKDFYSCHC-UHFFFAOYSA-N
XLogP1.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.99
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)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate (CID 1083026) is methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate?
The InChIKey is XDZPUAKDFYSCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-23-18(20)13-24-16-6-8-17(9-7-16)25(21,22)19-11-10-14-4-2-3-5-15(14)12-19/h2-9H,10-13H2,1H3.
What are the key properties of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate?
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate has a molecular weight of 361.42 g/mol, XLogP of 1.99, 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)phenoxy]acetate is sourced from PubChem (CID 1083026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).