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Chemical ID: 7063131
Chemical ID:
7063131
Name [?]:
None
SMILES [?]:
CN1CCc2cccc3c2C1CN(C3)S(=O)(=O)c4ccc(cc4)NC(=O)OC
InChi [?]:
InChI=1/C20H23N3O4S/c1-22-11-10-14-4-3-5-15-12-23(13-18(22)19(14)15)28(25,26)17-8-6-16(7-9-17)21-20(24)27-2/h3-9,18H,10-13H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,28,7,6,8,20,22,19,23,4,3,14,12,5,9,21,18,11,10,25,24,2,13,26,16,17,27,15/E:(6,7)(8,9)(25,26)/CRV:28.6/rA:28cCNCCCCCCCCCCNCSOOCCCCCCNCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s9s13;s13;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O4S |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.1131 |
Area: | 583.083 |
Solvation: | -3.46394 |
Coulombic: | -46.0781 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.74 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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