tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate

C18H20BrFN6O6S — CID 130425215

IUPACtert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate
SMILES[H]N=S(C)(=O)CCN(C(=O)OC(C)(C)C)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C18H20BrFN6O6S/c1-18(2,3)30-16(27)25(7-8-33(4,21)29)14-13(22-32-24-14)15-23-31-17(28)26(15)10-5-6-12(20)11(19)9-10/h5-6,9,21H,7-8H2,1-4H3
InChIKeySTHCLGGZAKZGHK-UHFFFAOYSA-N
MW547.36 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate

tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate (PubChem CID 130425215) has the molecular formula C18H20BrFN6O6S and a molecular weight of 547.36 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate
PubChem CID130425215
Molecular FormulaC18H20BrFN6O6S
Molecular Weight547.36 g/mol
Exact Mass546.03
IUPAC Nametert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate
SMILES[H]N=S(C)(=O)CCN(C(=O)OC(C)(C)C)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C18H20BrFN6O6S/c1-18(2,3)30-16(27)25(7-8-33(4,21)29)14-13(22-32-24-14)15-23-31-17(28)26(15)10-5-6-12(20)11(19)9-10/h5-6,9,21H,7-8H2,1-4H3
InChIKeySTHCLGGZAKZGHK-UHFFFAOYSA-N
XLogP3.20
TPSA157.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate (CID 130425215) is tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate is [H]N=S(C)(=O)CCN(C(=O)OC(C)(C)C)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate?
The InChIKey is STHCLGGZAKZGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN6O6S/c1-18(2,3)30-16(27)25(7-8-33(4,21)29)14-13(22-32-24-14)15-23-31-17(28)26(15)10-5-6-12(20)11(19)9-10/h5-6,9,21H,7-8H2,1-4H3.
What are the key properties of tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate?
tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate has a molecular weight of 547.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-[2-(methylsulfonimidoyl)ethyl]carbamate is sourced from PubChem (CID 130425215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).