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Chemical ID: 7131221
Chemical ID:
7131221
Name [?]:
1-[(3-benzyloxy-4-methoxy-phenyl)methyl]-4-phenylsulfonyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
COc1ccc(cc1OCc2ccccc2)C[NH+]3CCN(CC3)S(=O)(=O)c4ccccc4
InChi [?]:
InChI=1/C25H28N2O4S/c1-30-24-13-12-22(18-25(24)31-20-21-8-4-2-5-9-21)19-26-14-16-27(17-15-26)32(28,29)23-10-6-3-7-11-23/h2-13,18H,14-17,19-20H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,14,30,13,15,29,31,12,16,28,32,5,4,19,23,20,22,7,17,10,11,6,27,3,8,18,21,25,26,2,9,24/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(28,29)/CRV:32.6/rA:32nCOCCCCCCOCCCCCCCCN+CCNCCSOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s17;s18;s19;s20;s21;s18s22;s21;d24;d24;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N2O4S+ |
All Atoms: | 61 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.0217 |
Area: | 687.97 |
Solvation: | -39.2209 |
Coulombic: | 10.7576 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.73 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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