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Chemical ID: 5783779

c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)S(=O)(=O)c5ccc(cc5)Cl

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value