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Chemical ID: 4795937
Chemical ID:
4795937
Name [?]:
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-ethoxy-benzamide
SMILES [?]:
CCOc1ccccc1C(=O)N(Cc2ccccc2)C3CCS(=O)(=O)C3
InChi [?]:
InChI=1/C20H23NO4S/c1-2-25-19-11-7-6-10-18(19)20(22)21(14-16-8-4-3-5-9-16)17-12-13-26(23,24)15-17/h3-11,17H,2,12-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,16,18,7,6,15,19,8,5,21,22,13,26,14,20,9,4,10,12,11,24,25,3,23/E:(4,5)(8,9)(23,24)/CRV:26.6/rA:26cCCOCCCCCCCONCCCCCCCCCCSOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;s22;d23;d23;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.08218 |
Area: | 531.212 |
Solvation: | -5.19811 |
Coulombic: | -27.751 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.467 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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