N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide

C21H21FN4O2S2 — CID 20965821

IUPACN-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1C
InChIInChI=1S/C21H21FN4O2S2/c1-13-10-15(3)19(11-14(13)2)30(27,28)23-9-8-16-12-29-21-24-20(25-26(16)21)17-6-4-5-7-18(17)22/h4-7,10-12,23H,8-9H2,1-3H3
InChIKeyJXQLWUYGSFHYET-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.04
Rot. Bonds6

About N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide

N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 20965821) has the molecular formula C21H21FN4O2S2 and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID20965821
Molecular FormulaC21H21FN4O2S2
Molecular Weight444.56 g/mol
Exact Mass444.11
IUPAC NameN-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1C
InChIInChI=1S/C21H21FN4O2S2/c1-13-10-15(3)19(11-14(13)2)30(27,28)23-9-8-16-12-29-21-24-20(25-26(16)21)17-6-4-5-7-18(17)22/h4-7,10-12,23H,8-9H2,1-3H3
InChIKeyJXQLWUYGSFHYET-UHFFFAOYSA-N
XLogP4.04
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 71806052
3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
CID 20965799
N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]ethanesulfonamide
CID 27656245
N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]thiophene-2-sulfonamide
CID 20965812
methyl N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]carbamate
CID 7531042
N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-N'-(2-methylphenyl)oxamide
CID 20965931
2-methoxy-4,5-dimethyl-N-[2-(2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]benzenesulfonamide
CID 20965790
N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2-methoxyacetamide
CID 7531010
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-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide
CID 27543145
4-methoxy-3-methyl-N-[2-(2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]benzenesulfonamide
CID 22584332
N-[2-(2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]benzenesulfonamide
CID 7244498

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide (CID 20965821) is N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1C.
What is the InChIKey of N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is JXQLWUYGSFHYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S2/c1-13-10-15(3)19(11-14(13)2)30(27,28)23-9-8-16-12-29-21-24-20(25-26(16)21)17-6-4-5-7-18(17)22/h4-7,10-12,23H,8-9H2,1-3H3.
What are the key properties of N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide?
N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 20965821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).