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

C19H17F2N3O3S — CID 130448696

IUPAC4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C19H17F2N3O3S/c1-19(2)15(10-3-6-12(7-4-10)28(22,25)26)16(19)18-23-17(24-27-18)13-8-5-11(20)9-14(13)21/h3-9,15-16H,1-2H3,(H2,22,25,26)/t15-,16+/m0/s1
InChIKeySYJPHTJSPSEPFE-JKSUJKDBSA-N
MW405.43 g/mol
LogP3.57
Rot. Bonds4

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

4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 130448696) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID130448696
Molecular FormulaC19H17F2N3O3S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C19H17F2N3O3S/c1-19(2)15(10-3-6-12(7-4-10)28(22,25)26)16(19)18-23-17(24-27-18)13-8-5-11(20)9-14(13)21/h3-9,15-16H,1-2H3,(H2,22,25,26)/t15-,16+/m0/s1
InChIKeySYJPHTJSPSEPFE-JKSUJKDBSA-N
XLogP3.57
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(1R,3R)-3-[4-(2,5-difluorophenyl)-1,3-oxazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448401
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-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130448218
4-[(1R,3R)-2,2-dimethyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]-3-fluorobenzenesulfonamide
CID 130448699
4-[(1S,3S)-3-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448364
4-[(1R,2R)-2-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130466695
4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
CID 130448259
4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130466738
4-[(1R,3R)-3-[3-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448380
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 107283092

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 130448696) is 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1nc(-c2ccc(F)cc2F)no1.
What is the InChIKey of 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is SYJPHTJSPSEPFE-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c1-19(2)15(10-3-6-12(7-4-10)28(22,25)26)16(19)18-23-17(24-27-18)13-8-5-11(20)9-14(13)21/h3-9,15-16H,1-2H3,(H2,22,25,26)/t15-,16+/m0/s1.
What are the key properties of 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 405.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).