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Chemical ID: 7161610
Chemical ID:
7161610
Name [?]:
N-(3-chloro-4-fluoro-phenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-acetamide
SMILES [?]:
COc1ccc(cc1)c2ccnc(n2)SCC(=O)Nc3ccc(c(c3)Cl)F
InChi [?]:
InChI=1/C19H15ClFN3O2S/c1-26-14-5-2-12(3-6-14)17-8-9-22-19(24-17)27-11-18(25)23-13-4-7-16(21)15(20)10-13/h2-10H,11H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,5,7,21,4,8,22,10,11,25,16,6,20,3,24,23,9,17,13,26,27,12,19,14,18,2,15/E:(2,3)(5,6)/rA:27nCOCCCCCCCCCNCNSCCONCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;d9s13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClFN3O2S |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0847 |
Area: | 615.708 |
Solvation: | -5.308 |
Coulombic: | -42.848 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.859 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.76 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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