4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide

C19H17F3N4O3S — CID 130448218

IUPAC4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1nc(-c2cncc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H17F3N4O3S/c1-18(2)14(10-3-5-13(6-4-10)30(23,27)28)15(18)17-25-16(26-29-17)11-7-12(9-24-8-11)19(20,21)22/h3-9,14-15H,1-2H3,(H2,23,27,28)/t14-,15+/m0/s1
InChIKeyZQLZKZHQWQIWAJ-LSDHHAIUSA-N
MW438.43 g/mol
LogP3.70
Rot. Bonds4

About 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide

4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide (PubChem CID 130448218) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
PubChem CID130448218
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Name4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1nc(-c2cncc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H17F3N4O3S/c1-18(2)14(10-3-5-13(6-4-10)30(23,27)28)15(18)17-25-16(26-29-17)11-7-12(9-24-8-11)19(20,21)22/h3-9,14-15H,1-2H3,(H2,23,27,28)/t14-,15+/m0/s1
InChIKeyZQLZKZHQWQIWAJ-LSDHHAIUSA-N
XLogP3.70
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1R,3R)-3-[3-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448161
4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448696
4-[(1S,3S)-2,2-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
CID 130448243
4-[(1S,3S)-2,2-dimethyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
CID 130448299
4-[(1R,2R)-2-[3-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130448621
4-[(1R,3R)-2,2-dimethyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]-3-fluorobenzenesulfonamide
CID 130448699
4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
CID 130448259
4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide
CID 130448721
4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130448492
4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448401
4-[(1R,3R)-3-[3-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448380
4-[(1S,3S)-3-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448364

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide (CID 130448218) is 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide is CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1nc(-c2cncc(C(F)(F)F)c2)no1.
What is the InChIKey of 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The InChIKey is ZQLZKZHQWQIWAJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-18(2)14(10-3-5-13(6-4-10)30(23,27)28)15(18)17-25-16(26-29-17)11-7-12(9-24-8-11)19(20,21)22/h3-9,14-15H,1-2H3,(H2,23,27,28)/t14-,15+/m0/s1.
What are the key properties of 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide has a molecular weight of 438.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).