methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate

C12H14N2O5S — CID 107468233

IUPACmethyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1c(C#N)cccc1OC
InChIInChI=1S/C12H14N2O5S/c1-18-10-5-3-4-9(8-13)12(10)14-20(16,17)7-6-11(15)19-2/h3-5,14H,6-7H2,1-2H3
InChIKeyLTOLTEALDPVTOF-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.87
Rot. Bonds6

About methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate

methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate (PubChem CID 107468233) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate
PubChem CID107468233
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1c(C#N)cccc1OC
InChIInChI=1S/C12H14N2O5S/c1-18-10-5-3-4-9(8-13)12(10)14-20(16,17)7-6-11(15)19-2/h3-5,14H,6-7H2,1-2H3
InChIKeyLTOLTEALDPVTOF-UHFFFAOYSA-N
XLogP0.87
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyano-6-methoxyphenyl)propane-2-sulfonamide
CID 107468255
methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate
CID 114764729
1-cyano-N-(2-cyano-6-methoxyphenyl)ethanesulfonamide
CID 107468261
methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate
CID 64692649
N-(2-cyano-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 107468131
N-(2-cyano-6-methoxyphenyl)-2-fluorobenzenesulfonamide
CID 107467349
1-cyano-N-(2-hydroxy-6-methoxyphenyl)methanesulfonamide
CID 114764782
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
N-(2-cyano-6-methoxyphenyl)-2-methyl-2-methylsulfonylpropanamide
CID 107468020
N-(2-cyano-6-methoxyphenyl)-5-methylthiophene-2-sulfonamide
CID 107468276
N-(2-cyano-6-methoxyphenyl)oxane-4-sulfonamide
CID 107468277
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate (CID 107468233) is methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1c(C#N)cccc1OC.
What is the InChIKey of methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate?
The InChIKey is LTOLTEALDPVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-18-10-5-3-4-9(8-13)12(10)14-20(16,17)7-6-11(15)19-2/h3-5,14H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate?
methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate has a molecular weight of 298.32 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 107468233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).