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Chemical ID: 5929153
Chemical ID:
5929153
Name [?]:
ethyl 2-[[4-chloro-8-[4-(4-methoxyphenyl)sulfonyloxyphenyl]-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)OS(=O)(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C24H22ClN3O6S/c1-3-33-22(29)14-26-24-23(27-21-13-6-17(25)15-28(21)24)16-4-7-19(8-5-16)34-35(30,31)20-11-9-18(32-2)10-12-20/h4-13,15,26H,3,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,35,2,19,23,15,20,22,30,32,29,33,16,6,13,18,14,31,21,28,11,4,9,8,17,7,10,12,5,26,27,34,3,24,25/E:(4,5)(7,8)(9,10)(11,12)(30,31)/CRV:35.6/rA:35nCCOCOCNCCNCNCCCCClCCCCCCOSOOCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;s24;d25;d25;s25;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN3O6S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6628 |
Area: | 731.825 |
Solvation: | -5.63282 |
Coulombic: | -58.2751 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 515.967 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.62 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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