CID 5481727

Chembl79697

Structural Information

Molecular Formula
C27H32ClN3O2S
SMILES
CN(C[C@@H](CCN1CCN(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H32ClN3O2S/c1-29(34(32,33)27-13-6-3-7-14-27)22-24(23-9-8-10-25(28)21-23)15-16-30-17-19-31(20-18-30)26-11-4-2-5-12-26/h2-14,21,24H,15-20,22H2,1H3/t24-/m1/s1
InChIKey
XUUJYYZQRHZSHJ-XMMPIXPASA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

497.19037 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.19765 217.1
[M+Na]+ 520.17959 219.7
[M-H]- 496.18309 226.1
[M+NH4]+ 515.22419 221.5
[M+K]+ 536.15353 212.5
[M+H-H2O]+ 480.18763 204.9
[M+HCOO]- 542.18857 222.9
[M+CH3COO]- 556.20422 239.8
[M+Na-2H]- 518.16504 216.6
[M]+ 497.18982 218.0
[M]- 497.19092 218.1
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.