CID 1090839

N-(4-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl}phenyl)acetamide

Structural Information

Molecular Formula
C21H21ClN4O3S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
InChI
InChI=1S/C21H21ClN4O3S/c1-15(27)24-17-3-5-18(6-4-17)30(28,29)26-12-10-25(11-13-26)21-8-9-23-20-14-16(22)2-7-19(20)21/h2-9,14H,10-13H2,1H3,(H,24,27)
InChIKey
GFHLFZXXDFZLMR-UHFFFAOYSA-N
Compound name
N-[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

444.1023 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10958 201.2
[M+Na]+ 467.09152 208.2
[M-H]- 443.09502 207.1
[M+NH4]+ 462.13612 207.7
[M+K]+ 483.06546 200.9
[M+H-H2O]+ 427.09956 190.9
[M+HCOO]- 489.10050 206.0
[M+CH3COO]- 503.11615 208.3
[M+Na-2H]- 465.07697 204.0
[M]+ 444.10175 202.4
[M]- 444.10285 202.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe