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Chemical ID: 5412631
Chemical ID:
5412631
Name [?]:
N-[5-[2-(4-chlorophenyl)sulfanylacetyl]amino-2-methyl-phenyl]benzamide
SMILES [?]:
Cc1ccc(cc1NC(=O)c2ccccc2)NC(=O)CSc3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H19ClN2O2S/c1-15-7-10-18(13-20(15)25-22(27)16-5-3-2-4-6-16)24-21(26)14-28-19-11-8-17(23)9-12-19/h2-13H,14H2,1H3,(H,24,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,3,24,26,4,23,27,6,20,2,11,25,5,22,7,18,9,28,17,8,19,10,21/E:(3,4)(5,6)(8,9)(11,12)/rA:28nCCCCCCCNCOCCCCCCNCOCSCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s5;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19ClN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5094 |
Area: | 648.809 |
Solvation: | -3.7108 |
Coulombic: | -44.254 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.917 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.06 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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