3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C16H14F2N2O2S3 — CID 50839950

IUPAC3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCC(C)Sc1nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2s1
InChIInChI=1S/C16H14F2N2O2S3/c1-9(2)23-16-19-14-4-3-12(8-15(14)24-16)20-25(21,22)13-6-10(17)5-11(18)7-13/h3-9,20H,1-2H3
InChIKeyVFUYICGWTQQDFW-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.88
Rot. Bonds5

About 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide

3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 50839950) has the molecular formula C16H14F2N2O2S3 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID50839950
Molecular FormulaC16H14F2N2O2S3
Molecular Weight400.50 g/mol
Exact Mass400.02
IUPAC Name3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCC(C)Sc1nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2s1
InChIInChI=1S/C16H14F2N2O2S3/c1-9(2)23-16-19-14-4-3-12(8-15(14)24-16)20-25(21,22)13-6-10(17)5-11(18)7-13/h3-9,20H,1-2H3
InChIKeyVFUYICGWTQQDFW-UHFFFAOYSA-N
XLogP4.88
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide with MolForge

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Related Compounds

4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
3-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839876
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839805
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate
CID 45044915
1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839709
4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 71843254
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839994
1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 71843124
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 29457221

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 50839950) is 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide is CC(C)Sc1nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2s1.
What is the InChIKey of 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is VFUYICGWTQQDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2S3/c1-9(2)23-16-19-14-4-3-12(8-15(14)24-16)20-25(21,22)13-6-10(17)5-11(18)7-13/h3-9,20H,1-2H3.
What are the key properties of 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 50839950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).