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Chemical ID: 7131915
Chemical ID:
7131915
Name [?]:
[2,5-dimethyl-4-(p-tolylsulfonylamino)phenyl]-phenylsulfonyl-azanide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)Nc2cc(c(cc2C)[N-]S(=O)(=O)c3ccccc3)C
InChi [?]:
InChI=1/C21H21N2O4S2/c1-15-9-11-19(12-10-15)29(26,27)23-21-14-16(2)20(13-17(21)3)22-28(24,25)18-7-5-4-6-8-18/h4-14,23H,1-3H3/q-1
InChi Info:
AuxInfo=1/0/N:1,29,18,26,25,27,24,28,3,7,4,6,16,13,2,14,17,23,5,15,12,19,11,21,22,9,10,20,8/E:(5,6)(7,8)(9,10)(11,12)(24,25)(26,27)/CRV:22-1,28.6,29.6/rA:29nCCCCCCCSOONCCCCCCCN-SOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s17;s15;s19;d20;d20;s20;s23;d24;s25;d26;d23s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N2O4S2- |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.7806 |
Area: | 626.361 |
Solvation: | -34.4397 |
Coulombic: | 12.0897 |
Bond Count [?]
All: | 31 |
Single: | 18 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.535 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.57 |
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.
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