2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid

C11H12FNO5S — CID 24711821

IUPAC2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=O)cc1F
InChIInChI=1S/C11H12FNO5S/c1-6(11(15)16)19(17,18)5-8-3-2-7(10(13)14)4-9(8)12/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyMYQXXYPYILAZES-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.31
Rot. Bonds5

About 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid

2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid (PubChem CID 24711821) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid
PubChem CID24711821
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=O)cc1F
InChIInChI=1S/C11H12FNO5S/c1-6(11(15)16)19(17,18)5-8-3-2-7(10(13)14)4-9(8)12/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyMYQXXYPYILAZES-UHFFFAOYSA-N
XLogP0.31
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide
CID 81198489
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
3-fluoro-4-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81348792
3-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63011266
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
CID 43332376
2-[(4-carbamoyl-2-methylphenyl)sulfamoyl]propanoic acid
CID 61454869
3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide
CID 79552109
4-[(2-cyclopropylpropylamino)methyl]-3-fluorobenzamide
CID 113475198

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid (CID 24711821) is 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=O)cc1F.
What is the InChIKey of 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid?
The InChIKey is MYQXXYPYILAZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c1-6(11(15)16)19(17,18)5-8-3-2-7(10(13)14)4-9(8)12/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid?
2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid has a molecular weight of 289.28 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 24711821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).