tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate

C16H20F3NO4S — CID 91376884

IUPACtert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate
SMILESCN(CC=CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(21)10-7-11-20(4)25(22,23)13-9-6-5-8-12(13)16(17,18)19/h5-10H,11H2,1-4H3
InChIKeyOMRGTFUXUMYIFI-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate

tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate (PubChem CID 91376884) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate
PubChem CID91376884
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Nametert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate
SMILESCN(CC=CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(21)10-7-11-20(4)25(22,23)13-9-6-5-8-12(13)16(17,18)19/h5-10H,11H2,1-4H3
InChIKeyOMRGTFUXUMYIFI-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate
CID 90794385
N-tert-butyl-2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78766636
2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-N-propan-2-ylacetamide
CID 8815605
N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 107206454
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 112788277
tert-butyl (E)-5,5-difluorohex-2-enoate
CID 89148535
N-(3-amino-4-methylpentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 119992166
N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 104556465
methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate
CID 106435841
N-(1-amino-2-methylpropan-2-yl)-N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 62008042
N-(2-hydroxyethyl)-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 115622116
[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
CID 87942465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate?
The IUPAC name of tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate (CID 91376884) is tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate.
What is the SMILES notation for tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate?
The canonical SMILES for tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate is CN(CC=CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate?
The InChIKey is OMRGTFUXUMYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(21)10-7-11-20(4)25(22,23)13-9-6-5-8-12(13)16(17,18)19/h5-10H,11H2,1-4H3.
What are the key properties of tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate?
tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate has a molecular weight of 379.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate is sourced from PubChem (CID 91376884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).