methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate

C13H14N2O4S — CID 43624250

IUPACmethyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H14N2O4S/c1-15(9-13(16)19-2)20(17,18)12-5-3-4-10-8-14-7-6-11(10)12/h3-8H,9H2,1-2H3
InChIKeyWGQNSPAXPHJQGY-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate

methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate (PubChem CID 43624250) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
PubChem CID43624250
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H14N2O4S/c1-15(9-13(16)19-2)20(17,18)12-5-3-4-10-8-14-7-6-11(10)12/h3-8H,9H2,1-2H3
InChIKeyWGQNSPAXPHJQGY-UHFFFAOYSA-N
XLogP1.03
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
CID 3787664
N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006042
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310
N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570
N,N-dimethyl-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 115684021
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393
N-methyl-N-pyridin-2-ylisoquinoline-5-sulfonamide
CID 23740061
N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
CID 21278414
ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate
CID 3839401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate?
The IUPAC name of methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate (CID 43624250) is methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate.
What is the SMILES notation for methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate?
The canonical SMILES for methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate is COC(=O)CN(C)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate?
The InChIKey is WGQNSPAXPHJQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-15(9-13(16)19-2)20(17,18)12-5-3-4-10-8-14-7-6-11(10)12/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate?
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate has a molecular weight of 294.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate is sourced from PubChem (CID 43624250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).