CID 16074181

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

Structural Information

Molecular Formula
C36H42ClN5O6S2
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCCC3OCC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(S5)Cl)OCC6=CC=CC=C6
InChI
InChI=1S/C36H42ClN5O6S2/c37-32-19-20-35(49-32)50(45,46)41-33-21-29(36(44)39-28-16-8-10-18-31(28)48-24-26-13-5-2-6-14-26)42(40-33)22-34(43)38-27-15-7-9-17-30(27)47-23-25-11-3-1-4-12-25/h1-6,11-14,19-21,27-28,30-31H,7-10,15-18,22-24H2,(H,38,43)(H,39,44)(H,40,41)/t27?,28-,30?,31-/m0/s1
InChIKey
BGBFBYXVCQVTEU-NGTJJBFNSA-N
Compound name
3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.2265 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.23378 256.2
[M+Na]+ 762.21572 254.6
[M-H]- 738.21922 269.8
[M+NH4]+ 757.26032 253.4
[M+K]+ 778.18966 249.7
[M+H-H2O]+ 722.22376 247.3
[M+HCOO]- 784.22470 258.3
[M+CH3COO]- 798.24035 257.9
[M+Na-2H]- 760.20117 253.9
[M]+ 739.22595 258.5
[M]- 739.22705 258.5
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.