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Chemical ID: 6219913

c1ccc(cc1)c2csc(n2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCc5ccccc5C4

Chemical ID:

6219913

Name [?]:

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-phenylthiazol-2-yl)-benzamide

SMILES [?]:

c1ccc(cc1)c2csc(n2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCc5ccccc5C4

InChi [?]:

InChI=1/C25H21N3O3S2/c29-24(27-25-26-23(17-32-25)19-7-2-1-3-8-19)20-10-12-22(13-11-20)33(30,31)28-15-14-18-6-4-5-9-21(18)16-28/h1-13,17H,14-16H2,(H,26,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,29,30,28,3,5,31,16,20,17,19,26,25,33,8,27,4,15,32,18,7,13,10,11,12,24,14,22,23,9,21/E:(2,3)(7,8)(10,11)(12,13)(30,31)/CRV:33.6/rA:33cCCCCCCCCSCNNCOCCCCCCSOONCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;d21;d21;s21;s24;s25;s26;s27;d28;s29;d30;d27s31;s24s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₃S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4345
Area:	691.073
Solvation:	-3.84237
Coulombic:	-37.2869

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	475.585
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.47
LogP (Chemaxon):	5.33

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value