4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C16H15FN2O2S3 — CID 83280704

IUPAC4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCC(C)Sc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1
InChIInChI=1S/C16H15FN2O2S3/c1-10(2)22-16-18-14-8-5-12(9-15(14)23-16)19-24(20,21)13-6-3-11(17)4-7-13/h3-10,19H,1-2H3
InChIKeyUSIZIFVLUFQKGJ-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.74
Rot. Bonds5

About 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide

4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 83280704) has the molecular formula C16H15FN2O2S3 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID83280704
Molecular FormulaC16H15FN2O2S3
Molecular Weight382.51 g/mol
Exact Mass382.03
IUPAC Name4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCC(C)Sc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1
InChIInChI=1S/C16H15FN2O2S3/c1-10(2)22-16-18-14-8-5-12(9-15(14)23-16)19-24(20,21)13-6-3-11(17)4-7-13/h3-10,19H,1-2H3
InChIKeyUSIZIFVLUFQKGJ-UHFFFAOYSA-N
XLogP4.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839950
3-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839876
4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839805
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 71843254
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839994
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3745144
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate
CID 45044915
4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 29457221

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 83280704) is 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide is CC(C)Sc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1.
What is the InChIKey of 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is USIZIFVLUFQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S3/c1-10(2)22-16-18-14-8-5-12(9-15(14)23-16)19-24(20,21)13-6-3-11(17)4-7-13/h3-10,19H,1-2H3.
What are the key properties of 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 83280704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).