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Chemical ID: 5325999
Chemical ID:
5325999
Name [?]:
1-[(4-ethoxy-3-methoxy-phenyl)methyl]-4-(2-naphthylsulfonyl)piperazine
SMILES [?]:
CCOc1ccc(cc1OC)CN2CCN(CC2)S(=O)(=O)c3ccc4ccccc4c3
InChi [?]:
InChI=1/C24H28N2O4S/c1-3-30-23-11-8-19(16-24(23)29-2)18-25-12-14-26(15-13-25)31(27,28)22-10-9-20-6-4-5-7-21(20)17-22/h4-11,16-17H,3,12-15,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,27,28,26,29,6,24,23,5,14,18,15,17,8,31,12,7,25,30,22,4,9,13,16,20,21,10,3,19/E:(12,13)(14,15)(27,28)/CRV:31.6/rA:31nCCOCCCCCCOCCNCCNCCSOOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;s14;s15;s16;s13s17;s16;d19;d19;s19;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2586 |
Area: | 660.102 |
Solvation: | -6.24398 |
Coulombic: | -28.0813 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 440.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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