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Chemical ID: 4240066
Chemical ID:
4240066
Name [?]:
1-(4-isobutylphenyl)sulfonyl-4-(4-nitrophenyl)-piperazine
SMILES [?]:
CC(C)Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H25N3O4S/c1-16(2)15-17-3-9-20(10-4-17)28(26,27)22-13-11-21(12-14-22)18-5-7-19(8-6-18)23(24)25/h3-10,16H,11-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,10,21,25,22,24,7,9,16,18,15,19,4,2,5,20,23,8,17,14,26,27,28,12,13,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)(26,27)/CRV:23.5,28.6/rA:28nCCCCCCCCCCSOONCCNCCCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50831 |
Area: | 619.548 |
Solvation: | -7.98039 |
Coulombic: | -27.1556 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.496 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.67 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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