N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide

C15H12ClFN2O2S3 — CID 142682266

IUPACN-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2s1
InChIInChI=1S/C15H12ClFN2O2S3/c1-2-22-15-18-13-6-4-10(8-14(13)23-15)24(20,21)19-12-5-3-9(16)7-11(12)17/h3-8,19H,2H2,1H3
InChIKeyRECJRQQUIDYNPJ-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.00
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide

N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 142682266) has the molecular formula C15H12ClFN2O2S3 and a molecular weight of 402.93 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
PubChem CID142682266
Molecular FormulaC15H12ClFN2O2S3
Molecular Weight402.93 g/mol
Exact Mass401.97
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2s1
InChIInChI=1S/C15H12ClFN2O2S3/c1-2-22-15-18-13-6-4-10(8-14(13)23-15)24(20,21)19-12-5-3-9(16)7-11(12)17/h3-8,19H,2H2,1H3
InChIKeyRECJRQQUIDYNPJ-UHFFFAOYSA-N
XLogP5.00
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682262
N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682318
2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682317
2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682315
N-cyclohexyl-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682357
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
2-ethylsulfanyl-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682264
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839994
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10276953
1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839709

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide (CID 142682266) is N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide is CCSc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2s1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is RECJRQQUIDYNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2S3/c1-2-22-15-18-13-6-4-10(8-14(13)23-15)24(20,21)19-12-5-3-9(16)7-11(12)17/h3-8,19H,2H2,1H3.
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 402.93 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 142682266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).