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Chemical ID: 6758840
Chemical ID:
6758840
Name [?]:
[4-(2,2-dimethylpropanoylamino)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)-azanide
SMILES [?]:
Cc1cc(nc(n1)[N-]S(=O)(=O)c2ccc(cc2)NC(=O)C(C)(C)C)C
InChi [?]:
InChI=1/C17H22N4O3S/c1-11-10-12(2)19-16(18-11)21-25(23,24)14-8-6-13(7-9-14)20-15(22)17(3,4)5/h6-10H,1-5H3,(H2,18,19,20,21,22)/p-1
InChi Info:
AuxInfo=1/6/N:1,25,22,23,24,14,16,13,17,3,2,4,15,12,19,6,21,7,5,18,8,20,10,11,9/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(18,19)(23,24)/CRV:25.6/rA:25nCCCCNCNN-SOOCCCCCCNCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N4O3S- |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.0714 |
Area: | 576.42 |
Solvation: | -39.4819 |
Coulombic: | 1.83666 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.62 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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