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Chemical ID: 6838521
Chemical ID:
6838521
Name [?]:
(5-isopropyl-2-methyl-phenyl)sulfonyl-(2-pyridyl)azanide
SMILES [?]:
Cc1ccc(cc1S(=O)(=O)[N-]c2ccccn2)C(C)C
InChi [?]:
InChI=1/C15H17N2O2S/c1-11(2)13-8-7-12(3)14(10-13)20(18,19)17-15-6-4-5-9-16-15/h4-11H,1-3H3/q-1
InChi Info:
AuxInfo=1/0/N:19,20,1,14,15,13,3,4,16,6,18,2,5,7,12,17,11,9,10,8/E:(1,2)(18,19)/CRV:17-1,20.6/rA:20nCCCCCCCSOON-CCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N2O2S- |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.6987 |
Area: | 475.105 |
Solvation: | -36.5764 |
Coulombic: | 24.2989 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 289.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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