CID 11679046

Benzenesulfonamide, n-(4,6-dimethyl-2-pyrimidinyl)-4-[[(3z)-5-fluoro-1,2-dihydro-1-[[4-(4-nitrophenyl)-1-piperazinyl]methyl]-2-oxo-3h-indol-3-ylidene]amino]-

Structural Information

Molecular Formula
C31H29FN8O5S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)F)N(C3=O)CN5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-])C
InChI
InChI=1S/C31H29FN8O5S/c1-20-17-21(2)34-31(33-20)36-46(44,45)26-10-4-23(5-11-26)35-29-27-18-22(32)3-12-28(27)39(30(29)41)19-37-13-15-38(16-14-37)24-6-8-25(9-7-24)40(42)43/h3-12,17-18H,13-16,19H2,1-2H3,(H,33,34,36)
InChIKey
YQGGCJLOOPLWDF-UHFFFAOYSA-N
Compound name
N-(4,6-dimethylpyrimidin-2-yl)-4-[[5-fluoro-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

644.1966 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.20388 248.4
[M+Na]+ 667.18582 251.0
[M-H]- 643.18932 258.1
[M+NH4]+ 662.23042 243.2
[M+K]+ 683.15976 238.8
[M+H-H2O]+ 627.19386 237.5
[M+HCOO]- 689.19480 255.9
[M+CH3COO]- 703.21045 265.6
[M+Na-2H]- 665.17127 251.4
[M]+ 644.19605 244.8
[M]- 644.19715 244.8
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.