3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid

C12H13FN2O4S — CID 60951292

IUPAC3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCN(Cc1cc(C#N)ccc1F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H13FN2O4S/c1-15(20(18,19)5-4-12(16)17)8-10-6-9(7-14)2-3-11(10)13/h2-3,6H,4-5,8H2,1H3,(H,16,17)
InChIKeyNCFCAEHZIRNIJM-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.93
Rot. Bonds6

About 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid

3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 60951292) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID60951292
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCN(Cc1cc(C#N)ccc1F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H13FN2O4S/c1-15(20(18,19)5-4-12(16)17)8-10-6-9(7-14)2-3-11(10)13/h2-3,6H,4-5,8H2,1H3,(H,16,17)
InChIKeyNCFCAEHZIRNIJM-UHFFFAOYSA-N
XLogP0.93
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
CID 114482347
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide
CID 112727359
4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302758
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
(5-cyano-2-fluorophenyl)methanesulfonyl fluoride
CID 165453498
(2S)-2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2-phenylacetamide
CID 37414985
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60945397
4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid
CID 43362073
5-bromo-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 35382217

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid (CID 60951292) is 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid is CN(Cc1cc(C#N)ccc1F)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is NCFCAEHZIRNIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-15(20(18,19)5-4-12(16)17)8-10-6-9(7-14)2-3-11(10)13/h2-3,6H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid?
3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid has a molecular weight of 300.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 60951292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).