CID 25011728

3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide

Structural Information

Molecular Formula
C17H14ClN5O4S
SMILES
C1OC2=C(O1)C(=C(C=C2)Cl)NC3=NC(=NC=C3)NC4=CC(=CC=C4)S(=O)(=O)N
InChI
InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)
InChIKey
TZHCXOMEOHEZDX-UHFFFAOYSA-N
Compound name
3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

419.0455 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.05278 193.3
[M+Na]+ 442.03472 202.7
[M-H]- 418.03822 203.2
[M+NH4]+ 437.07932 201.1
[M+K]+ 458.00866 198.6
[M+H-H2O]+ 402.04276 185.1
[M+HCOO]- 464.04370 205.3
[M+CH3COO]- 478.05935 203.0
[M+Na-2H]- 440.02017 199.4
[M]+ 419.04495 198.2
[M]- 419.04605 198.2
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