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Chemical ID: 5791520
Chemical ID:
5791520
Name [?]:
N-[(2-nitrophenyl)methyleneamino]-2-(p-tolylsulfonylamino)propanamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NC(C)C(=O)NN=Cc2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C17H18N4O5S/c1-12-7-9-15(10-8-12)27(25,26)20-13(2)17(22)19-18-11-14-5-3-4-6-16(14)21(23)24/h3-11,13,20H,1-2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,13,21,22,20,23,3,7,4,6,18,2,12,19,5,24,14,17,16,11,25,15,26,27,9,10,8/E:(7,8)(9,10)(23,24)(25,26)/CRV:21.5,27.6/rA:27cCCCCCCCSOONCCCONNCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s12;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N4O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.29823 |
Area: | 596.202 |
Solvation: | -9.60681 |
Coulombic: | -43.1953 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 390.415 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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