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Chemical ID: 4796261
Chemical ID:
4796261
Name [?]:
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
SMILES [?]:
CCc1ccc(cc1)CN(C2CCS(=O)(=O)C2)C(=O)c3ccccc3
InChi [?]:
InChI=1/C20H23NO3S/c1-2-16-8-10-17(11-9-16)14-21(19-12-13-25(23,24)15-19)20(22)18-6-4-3-5-7-18/h3-11,19H,2,12-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,23,22,24,21,25,4,8,5,7,12,13,9,17,3,6,20,11,18,10,19,15,16,14/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:25.6/rA:25cCCCCCCCCCNCCCSOOCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;d14;s11s14;s10;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.77632 |
Area: | 559.856 |
Solvation: | -4.22007 |
Coulombic: | -20.9395 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 357.468 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.12 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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