N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide

C19H16ClFN4O3S2 — CID 22584390

IUPACN-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1F
InChIInChI=1S/C19H16ClFN4O3S2/c1-28-17-7-6-15(10-16(17)21)30(26,27)22-9-8-14-11-29-19-23-18(24-25(14)19)12-2-4-13(20)5-3-12/h2-7,10-11,22H,8-9H2,1H3
InChIKeyFIWFBWJDLYZFLZ-UHFFFAOYSA-N
MW466.95 g/mol
LogP3.78
Rot. Bonds7

About N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 22584390) has the molecular formula C19H16ClFN4O3S2 and a molecular weight of 466.95 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID22584390
Molecular FormulaC19H16ClFN4O3S2
Molecular Weight466.95 g/mol
Exact Mass466.03
IUPAC NameN-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1F
InChIInChI=1S/C19H16ClFN4O3S2/c1-28-17-7-6-15(10-16(17)21)30(26,27)22-9-8-14-11-29-19-23-18(24-25(14)19)12-2-4-13(20)5-3-12/h2-7,10-11,22H,8-9H2,1H3
InChIKeyFIWFBWJDLYZFLZ-UHFFFAOYSA-N
XLogP3.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
CID 22584380
4-methoxy-3-methyl-N-[2-(2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]benzenesulfonamide
CID 22584332
3-chloro-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
CID 22584379
2,5-dichloro-N-[2-[2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
CID 22584338
2-methoxy-N-[2-[2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-5-methylbenzenesulfonamide
CID 22584321
N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-4-phenylbenzenesulfonamide
CID 22584384
N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 22584420
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 18563024
2-(4-chlorophenyl)-N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]acetamide
CID 18564675
N-[2-(2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]benzenesulfonamide
CID 7244498
3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
CID 20965799
3-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4-methoxybenzenesulfonamide
CID 7522047

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 22584390) is N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1F.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is FIWFBWJDLYZFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3S2/c1-28-17-7-6-15(10-16(17)21)30(26,27)22-9-8-14-11-29-19-23-18(24-25(14)19)12-2-4-13(20)5-3-12/h2-7,10-11,22H,8-9H2,1H3.
What are the key properties of N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 466.95 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 22584390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).