4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C20H17F4N3O3S — CID 130448613

IUPAC4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nnc(-c2c(F)cccc2C(F)(F)F)o1
InChIInChI=1S/C20H17F4N3O3S/c1-19(2)15(10-6-8-11(9-7-10)31(25,28)29)16(19)18-27-26-17(30-18)14-12(20(22,23)24)4-3-5-13(14)21/h3-9,15-16H,1-2H3,(H2,25,28,29)/t15-,16+/m1/s1
InChIKeyMNVCXGGFIMUUNG-CVEARBPZSA-N
MW455.43 g/mol
LogP4.45
Rot. Bonds4

About 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 130448613) has the molecular formula C20H17F4N3O3S and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID130448613
Molecular FormulaC20H17F4N3O3S
Molecular Weight455.43 g/mol
Exact Mass455.09
IUPAC Name4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nnc(-c2c(F)cccc2C(F)(F)F)o1
InChIInChI=1S/C20H17F4N3O3S/c1-19(2)15(10-6-8-11(9-7-10)31(25,28)29)16(19)18-27-26-17(30-18)14-12(20(22,23)24)4-3-5-13(14)21/h3-9,15-16H,1-2H3,(H2,25,28,29)/t15-,16+/m1/s1
InChIKeyMNVCXGGFIMUUNG-CVEARBPZSA-N
XLogP4.45
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 130448613) is 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nnc(-c2c(F)cccc2C(F)(F)F)o1.
What is the InChIKey of 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is MNVCXGGFIMUUNG-CVEARBPZSA-N. The full InChI is InChI=1S/C20H17F4N3O3S/c1-19(2)15(10-6-8-11(9-7-10)31(25,28)29)16(19)18-27-26-17(30-18)14-12(20(22,23)24)4-3-5-13(14)21/h3-9,15-16H,1-2H3,(H2,25,28,29)/t15-,16+/m1/s1.
What are the key properties of 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 455.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).