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Chemical ID: 6590541
Chemical ID:
6590541
Name [?]:
2-[(1-oxido-2-pyridyl)sulfanyl]-N-(4-tert-butylphenyl)-acetamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)NC(=O)CSc2cccc[n+]2[O-]
InChi [?]:
InChI=1/C17H20N2O2S/c1-17(2,3)13-7-9-14(10-8-13)18-15(20)12-22-16-6-4-5-11-19(16)21/h4-11H,12H2,1-3H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,19,17,6,10,7,9,20,14,5,8,12,16,2,11,21,13,22,15/E:(1,2,3)(7,8)(9,10)/CRV:19.5/rA:22nCCCCCCCCCCNCOCSCCCCCN+O-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.031882 |
Area: | 531.15 |
Solvation: | -13.3106 |
Coulombic: | -31.4388 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.37 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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