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Chemical ID: 6170116
Chemical ID:
6170116
Name [?]:
N-[(2-chloro-5-nitro-phenyl)methyleneamino]-2-[(4-ethoxyphenyl)sulfonyl-phenyl-amino]-acetamide
SMILES [?]:
CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=Cc2cc(ccc2Cl)[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C23H21ClN4O6S/c1-2-34-20-9-11-21(12-10-20)35(32,33)27(18-6-4-3-5-7-18)16-23(29)26-25-15-17-14-19(28(30)31)8-13-22(17)24/h3-15H,2,16H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,33,32,34,31,35,23,5,9,6,8,24,21,19,14,20,30,22,4,7,25,15,26,18,17,13,27,16,28,29,11,12,3,10/E:(4,5)(6,7)(9,10)(11,12)(30,31)(32,33)/CRV:28.5,35.6/rA:35cCCOCCCCCCSOONCCONNCCCCCCCClN+OO-CCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;d10;s10;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s25;s22;d27;s27;s13;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21ClN4O6S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.53682 |
Area: | 721.731 |
Solvation: | -12.5064 |
Coulombic: | -42.8781 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.955 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 5.75 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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