4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C20H18N4O3S — CID 130455269

IUPAC4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)C(c2ccc(S(N)(=O)=O)cc2)C1c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C20H18N4O3S/c1-20(2)16(13-7-9-15(10-8-13)28(22,25)26)17(20)18-23-19(27-24-18)14-5-3-12(11-21)4-6-14/h3-10,16-17H,1-2H3,(H2,22,25,26)
InChIKeyXCYZFLKTBHGMAO-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.16
Rot. Bonds4

About 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 130455269) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID130455269
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)C(c2ccc(S(N)(=O)=O)cc2)C1c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C20H18N4O3S/c1-20(2)16(13-7-9-15(10-8-13)28(22,25)26)17(20)18-23-19(27-24-18)14-5-3-12(11-21)4-6-14/h3-10,16-17H,1-2H3,(H2,22,25,26)
InChIKeyXCYZFLKTBHGMAO-UHFFFAOYSA-N
XLogP3.16
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 130455269) is 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CC1(C)C(c2ccc(S(N)(=O)=O)cc2)C1c1noc(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is XCYZFLKTBHGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-20(2)16(13-7-9-15(10-8-13)28(22,25)26)17(20)18-23-19(27-24-18)14-5-3-12(11-21)4-6-14/h3-10,16-17H,1-2H3,(H2,22,25,26).
What are the key properties of 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 394.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130455269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).