CID 16728202

Acetamide, n-[2-chloro-4-[[[2-(4-morpholinyl)ethyl]amino]sulfonyl]phenyl]-2-[[5-(difluoromethyl)-4-(5,6,7,8-tetrahydro-4-methyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

Molecular Formula
C28H33ClF2N6O4S2
SMILES
CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)NCCN5CCOCC5)Cl)C(F)F
InChI
InChI=1S/C28H33ClF2N6O4S2/c1-18-6-9-24(21-5-3-2-4-20(18)21)37-27(26(30)31)34-35-28(37)42-17-25(38)33-23-8-7-19(16-22(23)29)43(39,40)32-10-11-36-12-14-41-15-13-36/h6-9,16,26,32H,2-5,10-15,17H2,1H3,(H,33,38)
InChIKey
JLMBJIMTHFCGDW-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2-[[5-(difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.16614 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.17342 239.7
[M+Na]+ 677.15536 243.0
[M-H]- 653.15886 244.2
[M+NH4]+ 672.19996 236.9
[M+K]+ 693.12930 236.1
[M+H-H2O]+ 637.16340 229.0
[M+HCOO]- 699.16434 233.6
[M+CH3COO]- 713.17999 241.6
[M+Na-2H]- 675.14081 236.9
[M]+ 654.16559 240.6
[M]- 654.16669 240.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.