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Chemical ID: 4743597
Chemical ID:
4743597
Name [?]:
2-(2-pyridylsulfanyl)-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2ccccn2
InChi [?]:
InChI=1/C17H20N2OS/c1-3-13(2)14-7-9-15(10-8-14)19-16(20)12-21-17-6-4-5-11-18-17/h4-11,13H,3,12H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,4,2,18,19,17,6,10,7,9,20,14,3,5,8,12,16,21,11,13,15/E:(7,8)(9,10)/rA:21cCCCCCCCCCCNCOCSCCCCCN/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5198 |
Area: | 525.21 |
Solvation: | -2.61048 |
Coulombic: | -27.4769 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 300.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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