4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C20H18F2N2O3S — CID 130448401

IUPAC4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nc(-c2cc(F)ccc2F)co1
InChIInChI=1S/C20H18F2N2O3S/c1-20(2)17(11-3-6-13(7-4-11)28(23,25)26)18(20)19-24-16(10-27-19)14-9-12(21)5-8-15(14)22/h3-10,17-18H,1-2H3,(H2,23,25,26)/t17-,18+/m1/s1
InChIKeyFPWCPSVSDDNYDD-MSOLQXFVSA-N
MW404.44 g/mol
LogP4.17
Rot. Bonds4

About 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 130448401) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID130448401
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nc(-c2cc(F)ccc2F)co1
InChIInChI=1S/C20H18F2N2O3S/c1-20(2)17(11-3-6-13(7-4-11)28(23,25)26)18(20)19-24-16(10-27-19)14-9-12(21)5-8-15(14)22/h3-10,17-18H,1-2H3,(H2,23,25,26)/t17-,18+/m1/s1
InChIKeyFPWCPSVSDDNYDD-MSOLQXFVSA-N
XLogP4.17
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 130448401) is 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nc(-c2cc(F)ccc2F)co1.
What is the InChIKey of 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is FPWCPSVSDDNYDD-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-20(2)17(11-3-6-13(7-4-11)28(23,25)26)18(20)19-24-16(10-27-19)14-9-12(21)5-8-15(14)22/h3-10,17-18H,1-2H3,(H2,23,25,26)/t17-,18+/m1/s1.
What are the key properties of 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 404.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).