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Chemical ID: 6768533
Chemical ID:
6768533
Name [?]:
2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindoline-1,3-dione
SMILES [?]:
c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H19N3O6S/c28-23-20-7-3-4-8-21(20)24(29)25(23)15-22-19-6-2-1-5-16(19)13-14-26(22)34(32,33)18-11-9-17(10-12-18)27(30)31/h1-12,22H,13-15H2
InChi Info:
AuxInfo=1/0/N:1,2,17,18,6,3,16,19,28,30,27,31,7,8,11,5,29,26,4,15,20,10,13,21,12,9,32,14,22,33,34,24,25,23/E:(3,4)(7,8)(9,10)(11,12)(20,21)(23,24)(28,29)(30,31)(32,33)/CRV:27.5,34.6/rA:34cCCCCCCCCNCCNCOCCCCCCCOSOOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;s9;d23;d23;s23;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19N3O6S |
All Atoms: | 53 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.16977 |
Area: | 616.047 |
Solvation: | -9.2314 |
Coulombic: | -46.4274 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 477.49 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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