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Chemical ID: 7219564
Chemical ID:
7219564
Name [?]:
1-(1-methylpyrazol-4-yl)sulfonyl-4-(p-tolylsulfonyl)piperazine
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3cnn(c3)C
InChi [?]:
InChI=1/C15H20N4O4S2/c1-13-3-5-14(6-4-13)24(20,21)18-7-9-19(10-8-18)25(22,23)15-11-16-17(2)12-15/h3-6,11-12H,7-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,3,7,4,6,12,16,13,15,21,24,2,5,20,22,23,11,14,9,10,18,19,8,17/E:(3,4)(5,6)(7,8)(9,10)(20,21)(22,23)/CRV:24.6,25.6/rA:25nCCCCCCCSOONCCNCCSOOCCNNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;d17;s17;s20;d21;s22;d20s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N4O4S2 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.95778 |
Area: | 557.704 |
Solvation: | -3.98483 |
Coulombic: | -18.085 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.73 |
LogP (Chemaxon): | 0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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