Chemical ID: 4240066

CC(C)Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]
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

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Experimental Annotations

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Descriptor Annotations

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