methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate

C14H19N3O4S — CID 167793992

IUPACmethyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Nc1cc(N(C)C)ccc1C#N
InChIInChI=1S/C14H19N3O4S/c1-10(14(18)21-4)9-22(19,20)16-13-7-12(17(2)3)6-5-11(13)8-15/h5-7,10,16H,9H2,1-4H3
InChIKeyOLVHBEDTBRZAGW-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.18
Rot. Bonds6

About methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate

methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate (PubChem CID 167793992) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate
PubChem CID167793992
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Namemethyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Nc1cc(N(C)C)ccc1C#N
InChIInChI=1S/C14H19N3O4S/c1-10(14(18)21-4)9-22(19,20)16-13-7-12(17(2)3)6-5-11(13)8-15/h5-7,10,16H,9H2,1-4H3
InChIKeyOLVHBEDTBRZAGW-UHFFFAOYSA-N
XLogP1.18
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate (CID 167793992) is methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)Nc1cc(N(C)C)ccc1C#N.
What is the InChIKey of methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate?
The InChIKey is OLVHBEDTBRZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-10(14(18)21-4)9-22(19,20)16-13-7-12(17(2)3)6-5-11(13)8-15/h5-7,10,16H,9H2,1-4H3.
What are the key properties of methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate?
methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate has a molecular weight of 325.39 g/mol, XLogP of 1.18, 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-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate is sourced from PubChem (CID 167793992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).