Chemical ID: 6261347

Cc1ccc2c(c1)sc(n2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCc5c4cccc5
Chemical ID:
6261347
Name [?]:
4-indolin-1-ylsulfonyl-N-(6-methylbenzothiazol-2-yl)-benzamide
SMILES [?]:
Cc1ccc2c(c1)sc(n2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCc5c4cccc5
InChi [?]:
InChI=1/C23H19N3O3S2/c1-15-6-11-19-21(14-15)30-23(24-19)25-22(27)17-7-9-18(10-8-17)31(28,29)26-13-12-16-4-2-3-5-20(16)26/h2-11,14H,12-13H2,1H3,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,30,29,31,28,3,15,19,16,18,4,25,24,7,2,26,14,17,5,27,6,12,9,10,11,23,13,21,22,8,20/E:(7,8)(9,10)(28,29)/CRV:31.6/rA:31cCCCCCCCSCNNCOCCCCCCSOONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;d20;d20;s20;s23;s24;s25;s23s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H19N3O3S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:12.3684
Area:650.621
Solvation:-3.89716
Coulombic:-35.671
Bond Count [?]
All:35
Single:22
Double:13
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:449.547
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.44
LogP (Chemaxon):5.39

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Experimental Annotations

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Descriptor Annotations

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