ChemDB: Chemical Search
Download
Chemical ID: 5653658
Chemical ID:
5653658
Name [?]:
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(4-nitrophenyl)methyleneamino]acetamide
SMILES [?]:
c1cc(ccc1C=NNC(=O)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)Br)N(=O)=O
InChi [?]:
InChI=1/C19H20BrN5O5S/c20-16-3-7-18(8-4-16)31(29,30)24-11-9-23(10-12-24)14-19(26)22-21-13-15-1-5-17(6-2-15)25(27)28/h1-8,13H,9-12,14H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,5,24,26,2,4,23,27,14,18,15,17,7,12,6,25,3,22,10,28,8,9,13,16,29,11,30,31,20,21,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)/CRV:25.5,31.6/rA:31nCCCCCCCNNCOCNCCNCCSOOCCCCCCBrNOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s16;d19;d19;s19;s22;d23;s24;d25;d22s26;s25;s3;d29;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20BrN5O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.75394 |
Area: | 680.777 |
Solvation: | -11.2655 |
Coulombic: | -41.1409 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.94 |
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 |
---|