dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate

C15H18F3NO6S — CID 102462880

IUPACdimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
SMILESCOC(=O)C(C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F)C(=O)OC
InChIInChI=1S/C15H18F3NO6S/c1-9-4-6-10(7-5-9)26(22,23)19-12(15(16,17)18)8-11(13(20)24-2)14(21)25-3/h4-7,11-12,19H,8H2,1-3H3/t12-/m1/s1
InChIKeyZQKKOCLAMHWLFH-GFCCVEGCSA-N
MW397.37 g/mol
LogP1.56
Rot. Bonds7

About dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate

dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate (PubChem CID 102462880) has the molecular formula C15H18F3NO6S and a molecular weight of 397.37 g/mol. Its IUPAC name is dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
PubChem CID102462880
Molecular FormulaC15H18F3NO6S
Molecular Weight397.37 g/mol
Exact Mass397.08
IUPAC Namedimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
SMILESCOC(=O)C(C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F)C(=O)OC
InChIInChI=1S/C15H18F3NO6S/c1-9-4-6-10(7-5-9)26(22,23)19-12(15(16,17)18)8-11(13(20)24-2)14(21)25-3/h4-7,11-12,19H,8H2,1-3H3/t12-/m1/s1
InChIKeyZQKKOCLAMHWLFH-GFCCVEGCSA-N
XLogP1.56
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 102415815
N-(1-amino-4,4-dimethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 106357500
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate?
The IUPAC name of dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate (CID 102462880) is dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate is COC(=O)C(C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate?
The InChIKey is ZQKKOCLAMHWLFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18F3NO6S/c1-9-4-6-10(7-5-9)26(22,23)19-12(15(16,17)18)8-11(13(20)24-2)14(21)25-3/h4-7,11-12,19H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate?
dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate has a molecular weight of 397.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate is sourced from PubChem (CID 102462880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).