Chemical ID: 4071574

Cc1cccc(c1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)C#N
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

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