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Chemical ID: 6768533

c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value