N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide

C15H13F4N5O3S — CID 162646431

IUPACN-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C15H13F4N5O3S/c1-8(14-20-13(22-27-14)9-4-3-5-10(16)6-9)23-28(25,26)12-7-11(15(17,18)19)21-24(12)2/h3-8,23H,1-2H3/t8-/m0/s1
InChIKeyQFMJLCVTQLDOAE-QMMMGPOBSA-N
MW419.36 g/mol
LogP2.67
Rot. Bonds5

About N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide

N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide (PubChem CID 162646431) has the molecular formula C15H13F4N5O3S and a molecular weight of 419.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
PubChem CID162646431
Molecular FormulaC15H13F4N5O3S
Molecular Weight419.36 g/mol
Exact Mass419.07
IUPAC NameN-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C15H13F4N5O3S/c1-8(14-20-13(22-27-14)9-4-3-5-10(16)6-9)23-28(25,26)12-7-11(15(17,18)19)21-24(12)2/h3-8,23H,1-2H3/t8-/m0/s1
InChIKeyQFMJLCVTQLDOAE-QMMMGPOBSA-N
XLogP2.67
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The IUPAC name of N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide (CID 162646431) is N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The canonical SMILES for N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide is C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The InChIKey is QFMJLCVTQLDOAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13F4N5O3S/c1-8(14-20-13(22-27-14)9-4-3-5-10(16)6-9)23-28(25,26)12-7-11(15(17,18)19)21-24(12)2/h3-8,23H,1-2H3/t8-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide has a molecular weight of 419.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide is sourced from PubChem (CID 162646431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).