3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide

C13H17N3O4S — CID 82913600

IUPAC3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
SMILESCC(C)(C)c1cc(S(N)(=O)=O)ccc1OCc1ncon1
InChIInChI=1S/C13H17N3O4S/c1-13(2,3)10-6-9(21(14,17)18)4-5-11(10)19-7-12-15-8-20-16-12/h4-6,8H,7H2,1-3H3,(H2,14,17,18)
InChIKeyWHNKKNAOYKJBRZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.59
Rot. Bonds4

About 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide

3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide (PubChem CID 82913600) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
PubChem CID82913600
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
SMILESCC(C)(C)c1cc(S(N)(=O)=O)ccc1OCc1ncon1
InChIInChI=1S/C13H17N3O4S/c1-13(2,3)10-6-9(21(14,17)18)4-5-11(10)19-7-12-15-8-20-16-12/h4-6,8H,7H2,1-3H3,(H2,14,17,18)
InChIKeyWHNKKNAOYKJBRZ-UHFFFAOYSA-N
XLogP1.59
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide?
The IUPAC name of 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide (CID 82913600) is 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide?
The canonical SMILES for 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide is CC(C)(C)c1cc(S(N)(=O)=O)ccc1OCc1ncon1.
What is the InChIKey of 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide?
The InChIKey is WHNKKNAOYKJBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-13(2,3)10-6-9(21(14,17)18)4-5-11(10)19-7-12-15-8-20-16-12/h4-6,8H,7H2,1-3H3,(H2,14,17,18).
What are the key properties of 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide?
3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 82913600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).