N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide

C13H16FN3O3S — CID 71975509

IUPACN-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide
SMILESCc1ccc(-c2noc(C(C)(C)NS(C)(=O)=O)n2)cc1F
InChIInChI=1S/C13H16FN3O3S/c1-8-5-6-9(7-10(8)14)11-15-12(20-16-11)13(2,3)17-21(4,18)19/h5-7,17H,1-4H3
InChIKeyXIEMPTITDUKYED-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.97
Rot. Bonds4

About N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide

N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide (PubChem CID 71975509) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide
PubChem CID71975509
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC NameN-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide
SMILESCc1ccc(-c2noc(C(C)(C)NS(C)(=O)=O)n2)cc1F
InChIInChI=1S/C13H16FN3O3S/c1-8-5-6-9(7-10(8)14)11-15-12(20-16-11)13(2,3)17-21(4,18)19/h5-7,17H,1-4H3
InChIKeyXIEMPTITDUKYED-UHFFFAOYSA-N
XLogP1.97
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide (CID 71975509) is N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide is Cc1ccc(-c2noc(C(C)(C)NS(C)(=O)=O)n2)cc1F.
What is the InChIKey of N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide?
The InChIKey is XIEMPTITDUKYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-8-5-6-9(7-10(8)14)11-15-12(20-16-11)13(2,3)17-21(4,18)19/h5-7,17H,1-4H3.
What are the key properties of N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide?
N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 71975509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).