3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide

C16H13ClFN3O2S2 — CID 22027916

IUPAC3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(-c2nsc(NS(=O)(=O)c3cccc(Cl)c3C)n2)ccc1F
InChIInChI=1S/C16H13ClFN3O2S2/c1-9-8-11(6-7-13(9)18)15-19-16(24-20-15)21-25(22,23)14-5-3-4-12(17)10(14)2/h3-8H,1-2H3,(H,19,20,21)
InChIKeyUOJXHXPNGDBDBS-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.42
Rot. Bonds4

About 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide

3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 22027916) has the molecular formula C16H13ClFN3O2S2 and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID22027916
Molecular FormulaC16H13ClFN3O2S2
Molecular Weight397.88 g/mol
Exact Mass397.01
IUPAC Name3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(-c2nsc(NS(=O)(=O)c3cccc(Cl)c3C)n2)ccc1F
InChIInChI=1S/C16H13ClFN3O2S2/c1-9-8-11(6-7-13(9)18)15-19-16(24-20-15)21-25(22,23)14-5-3-4-12(17)10(14)2/h3-8H,1-2H3,(H,19,20,21)
InChIKeyUOJXHXPNGDBDBS-UHFFFAOYSA-N
XLogP4.42
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (CID 22027916) is 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is Cc1cc(-c2nsc(NS(=O)(=O)c3cccc(Cl)c3C)n2)ccc1F.
What is the InChIKey of 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is UOJXHXPNGDBDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S2/c1-9-8-11(6-7-13(9)18)15-19-16(24-20-15)21-25(22,23)14-5-3-4-12(17)10(14)2/h3-8H,1-2H3,(H,19,20,21).
What are the key properties of 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 397.88 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 22027916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).