N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide

C17H16FN3O3S — CID 52510151

IUPACN-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide
SMILESC[C@H](NS(=O)(=O)Cc1ccccc1)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H16FN3O3S/c1-12(21-25(22,23)11-13-5-3-2-4-6-13)17-19-16(20-24-17)14-7-9-15(18)10-8-14/h2-10,12,21H,11H2,1H3/t12-/m0/s1
InChIKeyURMVANSTKWHEJU-LBPRGKRZSA-N
MW361.40 g/mol
LogP3.06
Rot. Bonds6

About N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide

N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide (PubChem CID 52510151) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide
PubChem CID52510151
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC NameN-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide
SMILESC[C@H](NS(=O)(=O)Cc1ccccc1)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H16FN3O3S/c1-12(21-25(22,23)11-13-5-3-2-4-6-13)17-19-16(20-24-17)14-7-9-15(18)10-8-14/h2-10,12,21H,11H2,1H3/t12-/m0/s1
InChIKeyURMVANSTKWHEJU-LBPRGKRZSA-N
XLogP3.06
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 2986589
N-[[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70675703
N-[[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]cyclohexyl]methyl]ethanesulfonamide
CID 70675704
N-[[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70675705
N-[[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide
CID 70675706
N-[[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide
CID 70675708
N-[[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]methanesulfonamide
CID 70675709
N-[[4-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70675727
N-[[4-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70675728
N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70675729
N-cyclohexyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 2243647
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 2989398

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide (CID 52510151) is N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide is C[C@H](NS(=O)(=O)Cc1ccccc1)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide?
The InChIKey is URMVANSTKWHEJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-12(21-25(22,23)11-13-5-3-2-4-6-13)17-19-16(20-24-17)14-7-9-15(18)10-8-14/h2-10,12,21H,11H2,1H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide?
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide has a molecular weight of 361.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 52510151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).