methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate

C12H13FN2O4S — CID 63359222

IUPACmethyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C12H13FN2O4S/c1-8(12(16)19-2)20(17,18)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,7H2,1-2H3
InChIKeyJKUQIIGPINWKSS-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.68
Rot. Bonds5

About methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate

methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate (PubChem CID 63359222) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
PubChem CID63359222
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Namemethyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C12H13FN2O4S/c1-8(12(16)19-2)20(17,18)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,7H2,1-2H3
InChIKeyJKUQIIGPINWKSS-UHFFFAOYSA-N
XLogP0.68
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572
N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 63359397
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
CID 63359750
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384
N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide
CID 63359559
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 104709881
2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
CID 43567000
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504
N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
CID 63359705
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate?
The IUPAC name of methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate (CID 63359222) is methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)NCc1ccc(C#N)cc1F.
What is the InChIKey of methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate?
The InChIKey is JKUQIIGPINWKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-8(12(16)19-2)20(17,18)15-7-10-4-3-9(6-14)5-11(10)13/h3-5,8,15H,7H2,1-2H3.
What are the key properties of methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate?
methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate has a molecular weight of 300.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate is sourced from PubChem (CID 63359222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).