2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide

C19H23N3O5S — CID 91669200

IUPAC2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2
InChIInChI=1S/C19H23N3O5S/c1-26-9-10-28(24,25)21-17-5-4-16-13-22(8-6-15(16)11-17)19(23)14-27-18-3-2-7-20-12-18/h2-5,7,11-12,21H,6,8-10,13-14H2,1H3
InChIKeyYGNKKOIXQYRWMM-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.43
Rot. Bonds8

About 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide

2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide (PubChem CID 91669200) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide
PubChem CID91669200
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2
InChIInChI=1S/C19H23N3O5S/c1-26-9-10-28(24,25)21-17-5-4-16-13-22(8-6-15(16)11-17)19(23)14-27-18-3-2-7-20-12-18/h2-5,7,11-12,21H,6,8-10,13-14H2,1H3
InChIKeyYGNKKOIXQYRWMM-UHFFFAOYSA-N
XLogP1.43
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide?
The IUPAC name of 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide (CID 91669200) is 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide is COCCS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2.
What is the InChIKey of 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide?
The InChIKey is YGNKKOIXQYRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-26-9-10-28(24,25)21-17-5-4-16-13-22(8-6-15(16)11-17)19(23)14-27-18-3-2-7-20-12-18/h2-5,7,11-12,21H,6,8-10,13-14H2,1H3.
What are the key properties of 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide?
2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanesulfonamide is sourced from PubChem (CID 91669200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).