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Chemical ID: 5801053
Chemical ID:
5801053
Name [?]:
2-[(3,4-dimethoxyphenyl)sulfonyl-(4-methoxyphenyl)-amino]-N-[(4-isopropylphenyl)methyleneamino]acetamide
SMILES [?]:
CC(C)c1ccc(cc1)C=NNC(=O)CN(c2ccc(cc2)OC)S(=O)(=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C27H31N3O6S/c1-19(2)21-8-6-20(7-9-21)17-28-29-27(31)18-30(22-10-12-23(34-3)13-11-22)37(32,33)24-14-15-25(35-4)26(16-24)36-5/h6-17,19H,18H2,1-5H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,3,24,37,35,6,8,5,9,18,22,19,21,29,30,33,10,15,2,7,4,17,20,28,31,32,13,11,12,16,14,26,27,23,36,34,25/E:(1,2)(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:37.6/rA:37cCCCCCCCCCCNNCOCNCCCCCCOCSOOCCCCCCOCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s16;d25;d25;s25;s28;d29;s30;d31;d28s32;s32;s34;s31;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O6S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.56818 |
Area: | 754.039 |
Solvation: | -9.28279 |
Coulombic: | -46.6939 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 525.618 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.9 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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