3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid

C12H14F3NO4S — CID 79790456

IUPAC3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)CCc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c1-11(10(17)18,12(13,14)15)16-21(19,20)8-7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeyPWQMRWOQTJTLLF-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.55
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid (PubChem CID 79790456) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid
PubChem CID79790456
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)CCc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c1-11(10(17)18,12(13,14)15)16-21(19,20)8-7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeyPWQMRWOQTJTLLF-UHFFFAOYSA-N
XLogP1.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-(2-phenylethylsulfonylamino)pentanoic acid
CID 43619222
N-(1-amino-2-methylpropan-2-yl)-2-phenylethanesulfonamide
CID 63194224
N-(2-cyanopropan-2-yl)-2-phenylethanesulfonamide
CID 79017328
2-hydroxy-N-(2-methyl-4-phenylbutan-2-yl)ethanesulfonamide
CID 113472600
2-[(2-chlorophenyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792043
2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide
CID 80686540
N-[(2-methylpropan-2-yl)oxy]-2-phenylethanesulfonamide
CID 82723208
N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide
CID 113295116
N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide
CID 106170107
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide
CID 109379684
N-(1-amino-2,4-dimethylpentan-2-yl)-2-phenylethanesulfonamide
CID 115310011
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid (CID 79790456) is 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid is CC(NS(=O)(=O)CCc1ccccc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid?
The InChIKey is PWQMRWOQTJTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-11(10(17)18,12(13,14)15)16-21(19,20)8-7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid has a molecular weight of 325.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid is sourced from PubChem (CID 79790456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).