N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide

C17H16F3N5O3S2 — CID 31613124

IUPACN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
SMILESCc1cc(S(N)(=O)=O)cc(NC(=O)CSc2nnc3ccc(C(F)(F)F)cn23)c1C
InChIInChI=1S/C17H16F3N5O3S2/c1-9-5-12(30(21,27)28)6-13(10(9)2)22-15(26)8-29-16-24-23-14-4-3-11(7-25(14)16)17(18,19)20/h3-7H,8H2,1-2H3,(H,22,26)(H2,21,27,28)
InChIKeyHSJCBUSRGOZAMX-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.74
Rot. Bonds5

About N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide

N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide (PubChem CID 31613124) has the molecular formula C17H16F3N5O3S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
PubChem CID31613124
Molecular FormulaC17H16F3N5O3S2
Molecular Weight459.48 g/mol
Exact Mass459.06
IUPAC NameN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
SMILESCc1cc(S(N)(=O)=O)cc(NC(=O)CSc2nnc3ccc(C(F)(F)F)cn23)c1C
InChIInChI=1S/C17H16F3N5O3S2/c1-9-5-12(30(21,27)28)6-13(10(9)2)22-15(26)8-29-16-24-23-14-4-3-11(7-25(14)16)17(18,19)20/h3-7H,8H2,1-2H3,(H,22,26)(H2,21,27,28)
InChIKeyHSJCBUSRGOZAMX-UHFFFAOYSA-N
XLogP2.74
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methyl-3-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613122
N-(3,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 44773888
N-(2-chlorophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31609768
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31611068
N-(2-iodophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31610582
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55363757
N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide
CID 47091870
N-(1-cyclopropylethyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 51335070
2-(2,5-dimethylphenyl)sulfanyl-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 9141313
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 27640834
2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9141642
N-(2-chloro-4-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 4551930

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide (CID 31613124) is N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide is Cc1cc(S(N)(=O)=O)cc(NC(=O)CSc2nnc3ccc(C(F)(F)F)cn23)c1C.
What is the InChIKey of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?
The InChIKey is HSJCBUSRGOZAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S2/c1-9-5-12(30(21,27)28)6-13(10(9)2)22-15(26)8-29-16-24-23-14-4-3-11(7-25(14)16)17(18,19)20/h3-7H,8H2,1-2H3,(H,22,26)(H2,21,27,28).
What are the key properties of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide has a molecular weight of 459.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 31613124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).