4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

C19H16FN5O3S — CID 53138425

IUPAC4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCn1nccc1-c1cccc(-c2noc(CNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C19H16FN5O3S/c1-25-17(9-10-21-25)13-3-2-4-14(11-13)19-23-18(28-24-19)12-22-29(26,27)16-7-5-15(20)6-8-16/h2-11,22H,12H2,1H3
InChIKeyKPPAAISVJIOZHB-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.75
Rot. Bonds6

About 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 53138425) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
PubChem CID53138425
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCn1nccc1-c1cccc(-c2noc(CNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C19H16FN5O3S/c1-25-17(9-10-21-25)13-3-2-4-14(11-13)19-23-18(28-24-19)12-22-29(26,27)16-7-5-15(20)6-8-16/h2-11,22H,12H2,1H3
InChIKeyKPPAAISVJIOZHB-UHFFFAOYSA-N
XLogP2.75
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (CID 53138425) is 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is Cn1nccc1-c1cccc(-c2noc(CNS(=O)(=O)c3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is KPPAAISVJIOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-25-17(9-10-21-25)13-3-2-4-14(11-13)19-23-18(28-24-19)12-22-29(26,27)16-7-5-15(20)6-8-16/h2-11,22H,12H2,1H3.
What are the key properties of 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 413.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 53138425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).