methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate

C13H18N2O4S — CID 63931457

IUPACmethyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc2c(c1)NCCC2
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)6-8-20(17,18)15-11-5-4-10-3-2-7-14-12(10)9-11/h4-5,9,14-15H,2-3,6-8H2,1H3
InChIKeyNLHZFMOLFUZHEO-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.35
Rot. Bonds5

About methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate

methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate (PubChem CID 63931457) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate
PubChem CID63931457
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc2c(c1)NCCC2
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)6-8-20(17,18)15-11-5-4-10-3-2-7-14-12(10)9-11/h4-5,9,14-15H,2-3,6-8H2,1H3
InChIKeyNLHZFMOLFUZHEO-UHFFFAOYSA-N
XLogP1.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate?
The IUPAC name of methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate (CID 63931457) is methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate.
What is the SMILES notation for methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate?
The canonical SMILES for methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate is COC(=O)CCS(=O)(=O)Nc1ccc2c(c1)NCCC2.
What is the InChIKey of methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate?
The InChIKey is NLHZFMOLFUZHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)6-8-20(17,18)15-11-5-4-10-3-2-7-14-12(10)9-11/h4-5,9,14-15H,2-3,6-8H2,1H3.
What are the key properties of methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate?
methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate has a molecular weight of 298.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate is sourced from PubChem (CID 63931457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).