2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid

C12H13F2NO5S — CID 119359231

IUPAC2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H13F2NO5S/c1-7(11(17)18)15(2)10(16)8-3-5-9(6-4-8)21(19,20)12(13)14/h3-7,12H,1-2H3,(H,17,18)
InChIKeyPTDOEWWTDYZRMH-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.23
Rot. Bonds5

About 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid

2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid (PubChem CID 119359231) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid
PubChem CID119359231
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H13F2NO5S/c1-7(11(17)18)15(2)10(16)8-3-5-9(6-4-8)21(19,20)12(13)14/h3-7,12H,1-2H3,(H,17,18)
InChIKeyPTDOEWWTDYZRMH-UHFFFAOYSA-N
XLogP1.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-acetylbenzoyl)-methylamino]propanoic acid
CID 119208794
2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
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CID 103804135
4-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-N,N-dimethylbenzamide
CID 78880908
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid
CID 62626378
2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid
CID 119209286
4-(difluoromethylsulfonyl)-N-(3-methylbutan-2-yl)benzamide
CID 51153952
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951931
(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
CID 16577929
4-(difluoromethylsulfonyl)benzohydrazide
CID 703325

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid (CID 119359231) is 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid?
The InChIKey is PTDOEWWTDYZRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c1-7(11(17)18)15(2)10(16)8-3-5-9(6-4-8)21(19,20)12(13)14/h3-7,12H,1-2H3,(H,17,18).
What are the key properties of 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid?
2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid has a molecular weight of 321.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119359231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).