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Chemical ID: 7219028
Chemical ID:
7219028
Name [?]:
1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine
SMILES [?]:
CCn1cc(cn1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3cnn(c3)C
InChi [?]:
InChI=1/C13H20N6O4S2/c1-3-17-11-13(9-15-17)25(22,23)19-6-4-18(5-7-19)24(20,21)12-8-14-16(2)10-12/h8-11H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,13,15,12,16,21,6,24,4,20,5,22,7,23,3,14,11,18,19,9,10,17,8/E:(4,5)(6,7)(20,21)(22,23)/CRV:24.6,25.6/rA:25nCCNCCCNSOONCCNCCSOOCCNNCC/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;d17;s17;s20;d21;s22;d20s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N6O4S2 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.33834 |
Area: | 564.947 |
Solvation: | -4.78533 |
Coulombic: | -20.264 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.468 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | -0.79 |
LogP (Chemaxon): | -1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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