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Chemical ID: 4203395
Chemical ID:
4203395
Name [?]:
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-piperazine
SMILES [?]:
CCOc1ccccc1CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H26N2O4S/c1-3-26-20-7-5-4-6-17(20)16-21-12-14-22(15-13-21)27(23,24)19-10-8-18(25-2)9-11-19/h4-11H,3,12-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,7,6,8,5,22,24,21,25,12,16,13,15,10,9,23,20,4,11,14,18,19,26,3,17/E:(8,9)(10,11)(12,13)(14,15)(23,24)/CRV:27.6/rA:27nCCOCCCCCCCNCCNCCSOOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s11s15;s14;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66735 |
Area: | 600.622 |
Solvation: | -5.34821 |
Coulombic: | -27.1783 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 390.498 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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