CID 11549066

Benzenesulfonamide, 4-[[(3z)-1,2-dihydro-1-[[4-(4-nitrophenyl)-1-piperazinyl]methyl]-2-oxo-3h-indol-3-ylidene]amino]-n-(4,6-dimethyl-2-pyrimidinyl)-

Structural Information

Molecular Formula
C31H30N8O5S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=CC=CC=C4N(C3=O)CN5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-])C
InChI
InChI=1S/C31H30N8O5S/c1-21-19-22(2)33-31(32-21)35-45(43,44)26-13-7-23(8-14-26)34-29-27-5-3-4-6-28(27)38(30(29)40)20-36-15-17-37(18-16-36)24-9-11-25(12-10-24)39(41)42/h3-14,19H,15-18,20H2,1-2H3,(H,32,33,35)
InChIKey
XFVISLUSUFQQNR-UHFFFAOYSA-N
Compound name
N-(4,6-dimethylpyrimidin-2-yl)-4-[[1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxoindol-3-ylidene]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.206 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.21328 243.9
[M+Na]+ 649.19522 245.8
[M-H]- 625.19872 254.7
[M+NH4]+ 644.23982 239.3
[M+K]+ 665.16916 234.1
[M+H-H2O]+ 609.20326 233.8
[M+HCOO]- 671.20420 252.6
[M+CH3COO]- 685.21985 262.0
[M+Na-2H]- 647.18067 248.2
[M]+ 626.20545 240.6
[M]- 626.20655 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

literature stripe

Patent stripe

No patent data available for this compound.