CID 3008642

4-[[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

Structural Information

Molecular Formula
C16H16N6O4S2
SMILES
C1=CC(=CC=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)N
InChI
InChI=1S/C16H16N6O4S2/c17-27(23,24)13-5-1-11(2-6-13)20-15-9-10-19-16(22-15)21-12-3-7-14(8-4-12)28(18,25)26/h1-10H,(H2,17,23,24)(H2,18,25,26)(H2,19,20,21,22)
InChIKey
WNJJGPGQESJCHE-UHFFFAOYSA-N
Compound name
4-[[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.06744 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07472 190.9
[M+Na]+ 443.05666 197.8
[M-H]- 419.06016 196.6
[M+NH4]+ 438.10126 196.5
[M+K]+ 459.03060 189.8
[M+H-H2O]+ 403.06470 181.3
[M+HCOO]- 465.06564 203.6
[M+CH3COO]- 479.08129 227.2
[M+Na-2H]- 441.04211 198.8
[M]+ 420.06689 189.6
[M]- 420.06799 189.6
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.