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Chemical ID: 4725875
Chemical ID:
4725875
Name [?]:
2-ethoxy-5-[(4-phenyl-1-piperidyl)sulfonyl]benzoic acid
SMILES [?]:
CCOc1ccc(cc1C(=O)O)S(=O)(=O)N2CCC(CC2)c3ccccc3
InChi [?]:
InChI=1/C20H23NO5S/c1-2-26-19-9-8-17(14-18(19)20(22)23)27(24,25)21-12-10-16(11-13-21)15-6-4-3-5-7-15/h3-9,14,16H,2,10-13H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,23,27,6,5,18,20,17,21,8,22,19,7,9,4,10,16,11,12,14,15,3,13/E:(4,5)(6,7)(10,11)(12,13)(22,23)(24,25)/CRV:27.6/rA:27nCCOCCCCCCCOOSOONCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;d13;s13;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.156 |
Area: | 596.145 |
Solvation: | -4.74762 |
Coulombic: | -42.0269 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.466 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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