2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid

C12H14F3NO4S — CID 65223007

IUPAC2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCCC(CNS(=O)(=O)c1c(F)cc(F)cc1F)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-2-3-7(12(17)18)6-16-21(19,20)11-9(14)4-8(13)5-10(11)15/h4-5,7,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyIZKFTCQAIBSIJB-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.88
Rot. Bonds7

About 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid

2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid (PubChem CID 65223007) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid
PubChem CID65223007
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCCC(CNS(=O)(=O)c1c(F)cc(F)cc1F)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-2-3-7(12(17)18)6-16-21(19,20)11-9(14)4-8(13)5-10(11)15/h4-5,7,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyIZKFTCQAIBSIJB-UHFFFAOYSA-N
XLogP1.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
2,4,6-trifluoro-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 83030525
2,4,6-trifluoro-N-propylbenzenesulfonamide
CID 60971458
2-[(2,4,6-trifluorophenyl)sulfonylamino]butanoic acid
CID 54881567
N-(2,3-dihydroxypropyl)-2,4,6-trifluorobenzenesulfonamide
CID 66175412
N-(4-bromo-2-methylbutyl)-2,4,6-trifluorobenzenesulfonamide
CID 113271251
2,4,6-trifluoro-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120825089
2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222888
3-[(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 54881721
4-amino-2,6-difluoro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 106113473
2-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
CID 65222656
N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide
CID 60972331

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid (CID 65223007) is 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid is CCCC(CNS(=O)(=O)c1c(F)cc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is IZKFTCQAIBSIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-2-3-7(12(17)18)6-16-21(19,20)11-9(14)4-8(13)5-10(11)15/h4-5,7,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid?
2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 325.31 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 65223007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).