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Chemical ID: 4071574
Chemical ID:
4071574
Name [?]:
4-[4-(m-tolyl)piperazin-1-yl]sulfonylbenzonitrile
SMILES [?]:
Cc1cccc(c1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)C#N
InChi [?]:
InChI=1/C18H19N3O2S/c1-15-3-2-4-17(13-15)20-9-11-21(12-10-20)24(22,23)18-7-5-16(14-19)6-8-18/h2-8,13H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,19,21,18,22,9,13,10,12,7,23,2,20,6,17,24,8,11,15,16,14/E:(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:24.6/rA:24nCCCCCCCNCCNCCSOOCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s8s12;s11;d14;d14;s14;s17;d18;s19;d20;d17s21;s20;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2686 |
Area: | 540.074 |
Solvation: | -3.23325 |
Coulombic: | -17.8756 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.08 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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