tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate

C19H20N2O4S — CID 67589903

IUPACtert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)14-21-26(23,24)17-11-8-15(9-12-17)7-10-16-6-4-5-13-20-16/h4-6,8-9,11-13,21H,14H2,1-3H3
InChIKeyGETAPUFGBKEUGZ-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.10
Rot. Bonds4

About tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate

tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate (PubChem CID 67589903) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
PubChem CID67589903
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nametert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)14-21-26(23,24)17-11-8-15(9-12-17)7-10-16-6-4-5-13-20-16/h4-6,8-9,11-13,21H,14H2,1-3H3
InChIKeyGETAPUFGBKEUGZ-UHFFFAOYSA-N
XLogP2.10
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588629
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
CID 22456229
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate
CID 72711054
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
CID 20769580
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106
tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate
CID 22456308
[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate
CID 59416696
(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate
CID 154719080
tert-butyl 2-(2-pyridin-2-ylethylamino)acetate
CID 60680814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate (CID 67589903) is tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1.
What is the InChIKey of tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate?
The InChIKey is GETAPUFGBKEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)14-21-26(23,24)17-11-8-15(9-12-17)7-10-16-6-4-5-13-20-16/h4-6,8-9,11-13,21H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate?
tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate has a molecular weight of 372.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 67589903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).