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Chemical ID: 4071966
Chemical ID:
4071966
Name [?]:
4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILES [?]:
c1cc(ccc1C#N)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H16N4O4S/c18-13-14-1-7-17(8-2-14)26(24,25)20-11-9-19(10-12-20)15-3-5-16(6-4-15)21(22)23/h1-8H,9-12H2
InChi Info:
AuxInfo=1/0/N:1,5,19,23,20,22,2,4,14,16,13,17,7,6,18,21,3,8,15,12,24,25,26,10,11,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(22,23)(24,25)/CRV:21.5,26.6/rA:26nCCCCCCCNSOONCCNCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.73254 |
Area: | 573.797 |
Solvation: | -8.61239 |
Coulombic: | -28.5665 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.41 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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