N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

C18H13FN4O4S — CID 166213107

IUPACN-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1F)c1cccc(-c2nc(Cc3ccno3)no2)c1
InChIInChI=1S/C18H13FN4O4S/c19-15-6-1-2-7-16(15)23-28(24,25)14-5-3-4-12(10-14)18-21-17(22-27-18)11-13-8-9-20-26-13/h1-10,23H,11H2
InChIKeyCTDXSPCCIMGOJF-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.26
Rot. Bonds6

About N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide (PubChem CID 166213107) has the molecular formula C18H13FN4O4S and a molecular weight of 400.39 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
PubChem CID166213107
Molecular FormulaC18H13FN4O4S
Molecular Weight400.39 g/mol
Exact Mass400.06
IUPAC NameN-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1F)c1cccc(-c2nc(Cc3ccno3)no2)c1
InChIInChI=1S/C18H13FN4O4S/c19-15-6-1-2-7-16(15)23-28(24,25)14-5-3-4-12(10-14)18-21-17(22-27-18)11-13-8-9-20-26-13/h1-10,23H,11H2
InChIKeyCTDXSPCCIMGOJF-UHFFFAOYSA-N
XLogP3.26
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide (CID 166213107) is N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide is O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc(Cc3ccno3)no2)c1.
What is the InChIKey of N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The InChIKey is CTDXSPCCIMGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O4S/c19-15-6-1-2-7-16(15)23-28(24,25)14-5-3-4-12(10-14)18-21-17(22-27-18)11-13-8-9-20-26-13/h1-10,23H,11H2.
What are the key properties of N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide has a molecular weight of 400.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 166213107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).