CID 16074185

1h-pyrazole-1-acetamide, 3-[[(4-chlorophenyl)sulfonyl]amino]-5-[[[5-methyl-2-(phenylmethoxy)phenyl]amino]carbonyl]-n-[(2s)-2-(phenylmethoxy)cyclohexyl]-

Structural Information

Molecular Formula
C39H40ClN5O6S
SMILES
CC1=CC(=C(C=C1)OCC2=CC=CC=C2)NC(=O)C3=CC(=NN3CC(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C39H40ClN5O6S/c1-27-16-21-36(51-26-29-12-6-3-7-13-29)33(22-27)42-39(47)34-23-37(44-52(48,49)31-19-17-30(40)18-20-31)43-45(34)24-38(46)41-32-14-8-9-15-35(32)50-25-28-10-4-2-5-11-28/h2-7,10-13,16-23,32,35H,8-9,14-15,24-26H2,1H3,(H,41,46)(H,42,47)(H,43,44)/t32?,35-/m0/s1
InChIKey
PGGLCJVTSOUBQY-JXTSYGIPSA-N
Compound name
5-[(4-chlorophenyl)sulfonylamino]-N-(5-methyl-2-phenylmethoxyphenyl)-2-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.2388 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.24608 263.6
[M+Na]+ 764.22802 262.7
[M-H]- 740.23152 277.4
[M+NH4]+ 759.27262 257.8
[M+K]+ 780.20196 257.4
[M+H-H2O]+ 724.23606 250.3
[M+HCOO]- 786.23700 270.1
[M+CH3COO]- 800.25265 284.0
[M+Na-2H]- 762.21347 262.1
[M]+ 741.23825 266.9
[M]- 741.23935 266.9
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.