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

C19H21NO5S — CID 1083014

IUPACethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21NO5S/c1-2-24-19(21)14-25-17-7-9-18(10-8-17)26(22,23)20-12-11-15-5-3-4-6-16(15)13-20/h3-10H,2,11-14H2,1H3
InChIKeySNQCIOGOIWMAFA-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.38
Rot. Bonds6

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

ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate (PubChem CID 1083014) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate
PubChem CID1083014
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21NO5S/c1-2-24-19(21)14-25-17-7-9-18(10-8-17)26(22,23)20-12-11-15-5-3-4-6-16(15)13-20/h3-10H,2,11-14H2,1H3
InChIKeySNQCIOGOIWMAFA-UHFFFAOYSA-N
XLogP2.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate (CID 1083014) is ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate?
The InChIKey is SNQCIOGOIWMAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-2-24-19(21)14-25-17-7-9-18(10-8-17)26(22,23)20-12-11-15-5-3-4-6-16(15)13-20/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate?
ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate has a molecular weight of 375.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate is sourced from PubChem (CID 1083014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).