methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate

C11H12F3NO5S — CID 2330840

IUPACmethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@](O)(NS(=O)(=O)c1ccccc1C)C(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c1-7-5-3-4-6-8(7)21(18,19)15-10(17,9(16)20-2)11(12,13)14/h3-6,15,17H,1-2H3/t10-/m0/s1
InChIKeyAVNBXYJXEQOLKS-JTQLQIEISA-N
MW327.28 g/mol
LogP0.70
Rot. Bonds4

About methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate

methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate (PubChem CID 2330840) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate
PubChem CID2330840
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@](O)(NS(=O)(=O)c1ccccc1C)C(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c1-7-5-3-4-6-8(7)21(18,19)15-10(17,9(16)20-2)11(12,13)14/h3-6,15,17H,1-2H3/t10-/m0/s1
InChIKeyAVNBXYJXEQOLKS-JTQLQIEISA-N
XLogP0.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate
CID 3619840
2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide
CID 135309655
(2-methylphenyl)sulfonylurea
CID 20975378
1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea
CID 87429684
methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 39655364
methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate
CID 174899079
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
CID 174395609
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
2-methyl-N-[[(2-methylphenyl)sulfonylamino]disulfanyl]benzenesulfonamide
CID 88610008
methyl 2-hydroxy-3-[(2-methylphenyl)sulfonylamino]propanoate
CID 113356677
2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
CID 125486356
cyclobutane;(2-methylphenyl)sulfonylurea
CID 20975377

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate (CID 2330840) is methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@@](O)(NS(=O)(=O)c1ccccc1C)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate?
The InChIKey is AVNBXYJXEQOLKS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-7-5-3-4-6-8(7)21(18,19)15-10(17,9(16)20-2)11(12,13)14/h3-6,15,17H,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate?
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate has a molecular weight of 327.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2330840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).