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

C17H18F3N3O3S — CID 130448284

IUPAC4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C17H18F3N3O3S/c1-15(2)11(9-3-5-10(6-4-9)27(21,24)25)12(15)13-22-14(26-23-13)16(7-8-16)17(18,19)20/h3-6,11-12H,7-8H2,1-2H3,(H2,21,24,25)/t11-,12+/m1/s1
InChIKeyDOSFOGFVWYPORE-NEPJUHHUSA-N
MW401.41 g/mol
LogP3.22
Rot. Bonds4

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

4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide (PubChem CID 130448284) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
PubChem CID130448284
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C17H18F3N3O3S/c1-15(2)11(9-3-5-10(6-4-9)27(21,24)25)12(15)13-22-14(26-23-13)16(7-8-16)17(18,19)20/h3-6,11-12H,7-8H2,1-2H3,(H2,21,24,25)/t11-,12+/m1/s1
InChIKeyDOSFOGFVWYPORE-NEPJUHHUSA-N
XLogP3.22
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide (CID 130448284) is 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide is CC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1noc(C2(C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The InChIKey is DOSFOGFVWYPORE-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-15(2)11(9-3-5-10(6-4-9)27(21,24)25)12(15)13-22-14(26-23-13)16(7-8-16)17(18,19)20/h3-6,11-12H,7-8H2,1-2H3,(H2,21,24,25)/t11-,12+/m1/s1.
What are the key properties of 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide has a molecular weight of 401.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-2,2-dimethyl-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).