N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide

C17H22F2N4O3S — CID 70675729

IUPACN-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCC(Nc2nc(-c3cc(F)cc(F)c3)no2)CC1
InChIInChI=1S/C17H22F2N4O3S/c1-2-27(24,25)20-10-11-3-5-15(6-4-11)21-17-22-16(23-26-17)12-7-13(18)9-14(19)8-12/h7-9,11,15,20H,2-6,10H2,1H3,(H,21,22,23)
InChIKeyVKKMHMIHMZHVTK-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.92
Rot. Bonds7

About N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide

N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide (PubChem CID 70675729) has the molecular formula C17H22F2N4O3S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
PubChem CID70675729
Molecular FormulaC17H22F2N4O3S
Molecular Weight400.45 g/mol
Exact Mass400.14
IUPAC NameN-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCC(Nc2nc(-c3cc(F)cc(F)c3)no2)CC1
InChIInChI=1S/C17H22F2N4O3S/c1-2-27(24,25)20-10-11-3-5-15(6-4-11)21-17-22-16(23-26-17)12-7-13(18)9-14(19)8-12/h7-9,11,15,20H,2-6,10H2,1H3,(H,21,22,23)
InChIKeyVKKMHMIHMZHVTK-UHFFFAOYSA-N
XLogP2.92
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide (CID 70675729) is N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCC1CCC(Nc2nc(-c3cc(F)cc(F)c3)no2)CC1.
What is the InChIKey of N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide?
The InChIKey is VKKMHMIHMZHVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O3S/c1-2-27(24,25)20-10-11-3-5-15(6-4-11)21-17-22-16(23-26-17)12-7-13(18)9-14(19)8-12/h7-9,11,15,20H,2-6,10H2,1H3,(H,21,22,23).
What are the key properties of N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide?
N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide has a molecular weight of 400.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide is sourced from PubChem (CID 70675729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).