ChemDB: Chemical Search
Download
Chemical ID: 5403656
Chemical ID:
5403656
Name [?]:
N-[(2-chloro-5-nitro-phenyl)methyleneamino]-2-(methyl-(2-naphthylsulfonyl)amino)-acetamide
SMILES [?]:
CN(CC(=O)NN=Cc1cc(ccc1Cl)[N+](=O)[O-])S(=O)(=O)c2ccc3ccccc3c2
InChi [?]:
InChI=1/C20H17ClN4O5S/c1-24(31(29,30)18-8-6-14-4-2-3-5-15(14)11-18)13-20(26)23-22-12-16-10-17(25(27)28)7-9-19(16)21/h2-12H,13H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,27,28,26,29,24,12,23,13,10,31,8,3,25,30,9,11,22,14,4,15,7,6,2,16,5,17,18,20,21,19/E:(27,28)(29,30)/CRV:25.5,31.6/rA:31cCNCCONNCCCCCCCClN+OO-SOOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s14;s11;d16;s16;s2;d19;d19;s19;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN4O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.1439 |
Area: | 659.819 |
Solvation: | -11.3516 |
Coulombic: | -35.9163 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.892 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.51 |
LogP (Chemaxon): | 3.87 |
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 |
---|