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Chemical ID: 4799730
Chemical ID:
4799730
Name [?]:
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-ethoxyphenyl)methyl]benzamide
SMILES [?]:
CCOc1ccc(cc1)CN(C2CCS(=O)(=O)C2)C(=O)c3ccccc3OCC
InChi [?]:
InChI=1/C22H27NO5S/c1-3-27-19-11-9-17(10-12-19)15-23(18-13-14-29(25,26)16-18)22(24)20-7-5-6-8-21(20)28-4-2/h5-12,18H,3-4,13-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,28,23,24,22,25,6,8,5,9,13,14,10,18,7,12,4,21,26,19,11,20,16,17,3,27,15/E:(9,10)(11,12)(25,26)/CRV:29.6/rA:29cCCOCCCCCCCNCCCSOOCCOCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;d15;d15;s12s15;s11;d19;s19;s21;d22;s23;d24;d21s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27NO5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.01351 |
Area: | 622.523 |
Solvation: | -6.54957 |
Coulombic: | -34.1083 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.52 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.89 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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