methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

C15H22N2O4S — CID 124744229

IUPACmethyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCNS(=O)(=O)c1cccc2c1CCN(C[C@H](C)C(=O)OC)C2
InChIInChI=1S/C15H22N2O4S/c1-11(15(18)21-3)9-17-8-7-13-12(10-17)5-4-6-14(13)22(19,20)16-2/h4-6,11,16H,7-10H2,1-3H3/t11-/m0/s1
InChIKeyZVQWFHHWSFKMRU-NSHDSACASA-N
MW326.42 g/mol
LogP0.76
Rot. Bonds5

About methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (PubChem CID 124744229) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
PubChem CID124744229
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCNS(=O)(=O)c1cccc2c1CCN(C[C@H](C)C(=O)OC)C2
InChIInChI=1S/C15H22N2O4S/c1-11(15(18)21-3)9-17-8-7-13-12(10-17)5-4-6-14(13)22(19,20)16-2/h4-6,11,16H,7-10H2,1-3H3/t11-/m0/s1
InChIKeyZVQWFHHWSFKMRU-NSHDSACASA-N
XLogP0.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (CID 124744229) is methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is CNS(=O)(=O)c1cccc2c1CCN(C[C@H](C)C(=O)OC)C2.
What is the InChIKey of methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The InChIKey is ZVQWFHHWSFKMRU-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11(15(18)21-3)9-17-8-7-13-12(10-17)5-4-6-14(13)22(19,20)16-2/h4-6,11,16H,7-10H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate has a molecular weight of 326.42 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is sourced from PubChem (CID 124744229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).