Chemical ID: 4071966

c1cc(ccc1C#N)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]
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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