ChemDB: Chemical Search
Download
Chemical ID: 4075642
Chemical ID:
4075642
Name [?]:
1-benzyl-4-(4-iodophenyl)sulfonyl-piperazine
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)I
InChi [?]:
InChI=1/C17H19IN2O2S/c18-16-6-8-17(9-7-16)23(21,22)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,19,21,18,22,9,13,10,12,7,4,20,17,23,8,11,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:23.6/rA:23nCCCCCCCNCCNCCSOOCCCCCCI/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;d14;s14;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19IN2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1094 |
Area: | 548.699 |
Solvation: | -2.60809 |
Coulombic: | -14.3964 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 442.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|