tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate

C12H13F4NO4S — CID 162751609

IUPACtert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F4NO4S/c1-12(2,3)21-8(18)5-17-22(19,20)7-4-6(13)9(14)11(16)10(7)15/h4,17H,5H2,1-3H3
InChIKeyJTKKPVWZCZJIOQ-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate

tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate (PubChem CID 162751609) has the molecular formula C12H13F4NO4S and a molecular weight of 343.30 g/mol. Its IUPAC name is tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate
PubChem CID162751609
Molecular FormulaC12H13F4NO4S
Molecular Weight343.30 g/mol
Exact Mass343.05
IUPAC Nametert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F4NO4S/c1-12(2,3)21-8(18)5-17-22(19,20)7-4-6(13)9(14)11(16)10(7)15/h4,17H,5H2,1-3H3
InChIKeyJTKKPVWZCZJIOQ-UHFFFAOYSA-N
XLogP1.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
tert-butyl 2-(2,3,5-trifluoroanilino)acetate
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tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 3577998
2-[(5-amino-2,3-difluorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 115355883
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
CID 22456229
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate
CID 72711054
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 16519826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate (CID 162751609) is tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate?
The InChIKey is JTKKPVWZCZJIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO4S/c1-12(2,3)21-8(18)5-17-22(19,20)7-4-6(13)9(14)11(16)10(7)15/h4,17H,5H2,1-3H3.
What are the key properties of tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate?
tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate has a molecular weight of 343.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 162751609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).