4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide

C21H21N3O3S — CID 130448721

IUPAC4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2C(c3nc(-c4ccccc4)no3)C23CCCC3)cc1
InChIInChI=1S/C21H21N3O3S/c22-28(25,26)16-10-8-14(9-11-16)17-18(21(17)12-4-5-13-21)20-23-19(24-27-20)15-6-2-1-3-7-15/h1-3,6-11,17-18H,4-5,12-13H2,(H2,22,25,26)
InChIKeyCZXJRESMBYWVLO-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.83
Rot. Bonds4

About 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide

4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide (PubChem CID 130448721) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide
PubChem CID130448721
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2C(c3nc(-c4ccccc4)no3)C23CCCC3)cc1
InChIInChI=1S/C21H21N3O3S/c22-28(25,26)16-10-8-14(9-11-16)17-18(21(17)12-4-5-13-21)20-23-19(24-27-20)15-6-2-1-3-7-15/h1-3,6-11,17-18H,4-5,12-13H2,(H2,22,25,26)
InChIKeyCZXJRESMBYWVLO-UHFFFAOYSA-N
XLogP3.83
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide (CID 130448721) is 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2C(c3nc(-c4ccccc4)no3)C23CCCC3)cc1.
What is the InChIKey of 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide?
The InChIKey is CZXJRESMBYWVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c22-28(25,26)16-10-8-14(9-11-16)17-18(21(17)12-4-5-13-21)20-23-19(24-27-20)15-6-2-1-3-7-15/h1-3,6-11,17-18H,4-5,12-13H2,(H2,22,25,26).
What are the key properties of 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide?
4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide is sourced from PubChem (CID 130448721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).