N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide

C16H15FN2O2S3 — CID 50840019

IUPACN-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
SMILESCCSc1nc2ccc(NS(=O)(=O)c3ccc(C)c(F)c3)cc2s1
InChIInChI=1S/C16H15FN2O2S3/c1-3-22-16-18-14-7-5-11(8-15(14)23-16)19-24(20,21)12-6-4-10(2)13(17)9-12/h4-9,19H,3H2,1-2H3
InChIKeyCITOKKBIMSWDOS-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.66
Rot. Bonds5

About N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide

N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 50840019) has the molecular formula C16H15FN2O2S3 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
PubChem CID50840019
Molecular FormulaC16H15FN2O2S3
Molecular Weight382.51 g/mol
Exact Mass382.03
IUPAC NameN-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
SMILESCCSc1nc2ccc(NS(=O)(=O)c3ccc(C)c(F)c3)cc2s1
InChIInChI=1S/C16H15FN2O2S3/c1-3-22-16-18-14-7-5-11(8-15(14)23-16)19-24(20,21)12-6-4-10(2)13(17)9-12/h4-9,19H,3H2,1-2H3
InChIKeyCITOKKBIMSWDOS-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839994
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682266
4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839805
1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839709
2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682317
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682262
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
2-ethylsulfanyl-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682264
N-cyclohexyl-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682357

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide (CID 50840019) is N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide is CCSc1nc2ccc(NS(=O)(=O)c3ccc(C)c(F)c3)cc2s1.
What is the InChIKey of N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is CITOKKBIMSWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S3/c1-3-22-16-18-14-7-5-11(8-15(14)23-16)19-24(20,21)12-6-4-10(2)13(17)9-12/h4-9,19H,3H2,1-2H3.
What are the key properties of N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide?
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 50840019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).