3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid

C12H14N2O4S — CID 82321936

IUPAC3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid
SMILESCC(CN(c1ccccc1C#N)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-9(12(15)16)8-14(19(2,17)18)11-6-4-3-5-10(11)7-13/h3-6,9H,8H2,1-2H3,(H,15,16)
InChIKeyFZFQFSOXVGDBJS-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.04
Rot. Bonds5

About 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid

3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid (PubChem CID 82321936) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid
PubChem CID82321936
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid
SMILESCC(CN(c1ccccc1C#N)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-9(12(15)16)8-14(19(2,17)18)11-6-4-3-5-10(11)7-13/h3-6,9H,8H2,1-2H3,(H,15,16)
InChIKeyFZFQFSOXVGDBJS-UHFFFAOYSA-N
XLogP1.04
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
N-benzyl-3-(2-cyano-N-methylsulfonylanilino)-N-methylpropanamide
CID 113146726
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate
CID 113072200
2-(2-cyano-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 113157125
3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327942
1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
CID 113072205
3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid
CID 82019591
N-(3-chlorophenyl)-2-(2-cyano-N-methylsulfonylanilino)acetamide
CID 113157216
3-(2-cyano-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113146748
3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113146724
2-(2-cyano-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 113157141

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid (CID 82321936) is 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid is CC(CN(c1ccccc1C#N)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid?
The InChIKey is FZFQFSOXVGDBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9(12(15)16)8-14(19(2,17)18)11-6-4-3-5-10(11)7-13/h3-6,9H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid?
3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82321936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).