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Chemical ID: 5783779
Chemical ID:
5783779
Name [?]:
2-[[2-(4-chlorophenyl)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)Cl
InChi [?]:
InChI=1/C24H19ClN2O4S/c25-17-9-11-18(12-10-17)32(30,31)27-14-13-16-5-1-2-6-19(16)22(27)15-26-23(28)20-7-3-4-8-21(20)24(26)29/h1-12,22H,13-15H2
InChi Info:
AuxInfo=1/0/N:1,2,17,18,6,3,16,19,28,30,27,31,7,8,11,5,29,26,4,15,20,10,13,21,32,12,9,14,22,24,25,23/E:(3,4)(7,8)(9,10)(11,12)(20,21)(23,24)(28,29)(30,31)/CRV:32.6/rA:32cCCCCCCCCNCCNCOCCCCCCCOSOOCCCCCCCl/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19ClN2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.9133 |
Area: | 612.504 |
Solvation: | -3.3993 |
Coulombic: | -37.2229 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 466.937 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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