1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide

C16H14F2N2O2S3 — CID 50839709

IUPAC1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCCSc1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1
InChIInChI=1S/C16H14F2N2O2S3/c1-2-23-16-19-14-4-3-13(8-15(14)24-16)20-25(21,22)9-10-5-11(17)7-12(18)6-10/h3-8,20H,2,9H2,1H3
InChIKeyGHWUYKALBQCOQZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.63
Rot. Bonds6

About 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide

1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide (PubChem CID 50839709) has the molecular formula C16H14F2N2O2S3 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
PubChem CID50839709
Molecular FormulaC16H14F2N2O2S3
Molecular Weight400.50 g/mol
Exact Mass400.02
IUPAC Name1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCCSc1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1
InChIInChI=1S/C16H14F2N2O2S3/c1-2-23-16-19-14-4-3-13(8-15(14)24-16)20-25(21,22)9-10-5-11(17)7-12(18)6-10/h3-8,20H,2,9H2,1H3
InChIKeyGHWUYKALBQCOQZ-UHFFFAOYSA-N
XLogP4.63
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 71843124
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839994
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839680
3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839950
3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide
CID 79585484
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
N-butan-2-yl-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71843191
2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682315
N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682266
2-ethylsulfanyl-6-methyl-1,3-benzothiazole
CID 119093087

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The IUPAC name of 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide (CID 50839709) is 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide is CCSc1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The InChIKey is GHWUYKALBQCOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2S3/c1-2-23-16-19-14-4-3-13(8-15(14)24-16)20-25(21,22)9-10-5-11(17)7-12(18)6-10/h3-8,20H,2,9H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide is sourced from PubChem (CID 50839709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).