CID 16074177

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

Structural Information

Molecular Formula
C39H41N5O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2=NN(C(=C2)C(=O)NC3=CC=CC=C3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C39H41N5O7S/c1-49-30-20-22-31(23-21-30)52(47,48)43-37-24-34(39(46)41-33-17-9-11-19-36(33)51-27-29-14-6-3-7-15-29)44(42-37)25-38(45)40-32-16-8-10-18-35(32)50-26-28-12-4-2-5-13-28/h2-7,9,11-15,17,19-24,32,35H,8,10,16,18,25-27H2,1H3,(H,40,45)(H,41,46)(H,42,43)/t32-,35-/m0/s1
InChIKey
JLMWXZKFGOYEFP-SHUZPENHSA-N
Compound name
5-[(4-methoxyphenyl)sulfonylamino]-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-(2-phenylmethoxyphenyl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.27264 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.27992 257.0
[M+Na]+ 746.26186 254.0
[M-H]- 722.26536 270.3
[M+NH4]+ 741.30646 250.3
[M+K]+ 762.23580 250.3
[M+H-H2O]+ 706.26990 243.0
[M+HCOO]- 768.27084 267.8
[M+CH3COO]- 782.28649 282.0
[M+Na-2H]- 744.24731 257.1
[M]+ 723.27209 258.0
[M]- 723.27319 258.0
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.