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Chemical ID: 4826221
Chemical ID:
4826221
Name [?]:
N-[(2-chloro-5-nitro-phenyl)methyleneamino]-2-[4-(p-tolylsulfonyl)piperazin-1-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(=O)NN=Cc3cc(ccc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H22ClN5O5S/c1-15-2-5-18(6-3-15)32(30,31)25-10-8-24(9-11-25)14-20(27)23-22-13-16-12-17(26(28)29)4-7-19(16)21/h2-7,12-13H,8-11,14H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,7,26,4,6,27,13,15,12,16,24,22,17,2,23,25,5,28,18,29,21,20,14,11,30,19,31,32,9,10,8/E:(2,3)(5,6)(8,9)(10,11)(28,29)(30,31)/CRV:26.5,32.6/rA:32nCCCCCCCSOONCCNCCCCONNCCCCCCCClN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;s25;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN5O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.37592 |
Area: | 693.76 |
Solvation: | -10.9681 |
Coulombic: | -40.7523 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 479.938 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.14 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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