ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate

C21H22N2O4S — CID 3839401

IUPACethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H22N2O4S/c1-2-27-21(24)12-14-23(16-17-7-4-3-5-8-17)28(25,26)20-10-6-9-18-15-22-13-11-19(18)20/h3-11,13,15H,2,12,14,16H2,1H3
InChIKeyXNEYSMJREZYTKC-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.38
Rot. Bonds8

About ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate

ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate (PubChem CID 3839401) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate
PubChem CID3839401
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H22N2O4S/c1-2-27-21(24)12-14-23(16-17-7-4-3-5-8-17)28(25,26)20-10-6-9-18-15-22-13-11-19(18)20/h3-11,13,15H,2,12,14,16H2,1H3
InChIKeyXNEYSMJREZYTKC-UHFFFAOYSA-N
XLogP3.38
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate?
The IUPAC name of ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate (CID 3839401) is ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate?
The InChIKey is XNEYSMJREZYTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-2-27-21(24)12-14-23(16-17-7-4-3-5-8-17)28(25,26)20-10-6-9-18-15-22-13-11-19(18)20/h3-11,13,15H,2,12,14,16H2,1H3.
What are the key properties of ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate?
ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate has a molecular weight of 398.48 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate is sourced from PubChem (CID 3839401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).