Chemical ID: 5653658

c1cc(ccc1C=NNC(=O)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)Br)N(=O)=O
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue