2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide

C17H17FN2O2S3 — CID 142682317

IUPAC2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)NCCc3ccccc3F)cc2s1
InChIInChI=1S/C17H17FN2O2S3/c1-2-23-17-20-15-8-7-13(11-16(15)24-17)25(21,22)19-10-9-12-5-3-4-6-14(12)18/h3-8,11,19H,2,9-10H2,1H3
InChIKeyDNCBQMJIJZUJNB-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.07
Rot. Bonds7

About 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide

2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 142682317) has the molecular formula C17H17FN2O2S3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID142682317
Molecular FormulaC17H17FN2O2S3
Molecular Weight396.53 g/mol
Exact Mass396.04
IUPAC Name2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)NCCc3ccccc3F)cc2s1
InChIInChI=1S/C17H17FN2O2S3/c1-2-23-17-20-15-8-7-13(11-16(15)24-17)25(21,22)19-10-9-12-5-3-4-6-14(12)18/h3-8,11,19H,2,9-10H2,1H3
InChIKeyDNCBQMJIJZUJNB-UHFFFAOYSA-N
XLogP4.07
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682264
N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682318
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682266
N-[2-(2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazole-5-sulfonamide
CID 110760529
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682315
N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682262
3-chloro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 18190650
N-cyclohexyl-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682357
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
4-ethoxy-3-fluoro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 110758068

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide (CID 142682317) is 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide is CCSc1nc2ccc(S(=O)(=O)NCCc3ccccc3F)cc2s1.
What is the InChIKey of 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is DNCBQMJIJZUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S3/c1-2-23-17-20-15-8-7-13(11-16(15)24-17)25(21,22)19-10-9-12-5-3-4-6-14(12)18/h3-8,11,19H,2,9-10H2,1H3.
What are the key properties of 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?
2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 396.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 142682317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).