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Chemical ID: 6800115
Chemical ID:
6800115
Name [?]:
methyl 4-[[(3,4-dimethoxyphenyl)methyl-(2,4,6-trimethylphenyl)sulfonyl-amino]methyl]benzoate
SMILES [?]:
Cc1cc(c(c(c1)C)S(=O)(=O)N(Cc2ccc(cc2)C(=O)OC)Cc3ccc(c(c3)OC)OC)C
InChi [?]:
InChI=1/C27H31NO6S/c1-18-13-19(2)26(20(3)14-18)35(30,31)28(16-21-7-10-23(11-8-21)27(29)34-6)17-22-9-12-24(32-4)25(15-22)33-5/h7-15H,16-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,8,35,34,32,23,15,19,26,16,18,27,7,3,30,13,24,2,6,4,14,25,17,28,29,5,20,12,21,10,11,33,31,22,9/E:(2,3)(7,8)(10,11)(13,14)(19,20)(30,31)/CRV:35.6/rA:35cCCCCCCCCSOONCCCCCCCCOOCCCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;d9;s9;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s12;s24;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO6S |
All Atoms: | 66 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5355 |
Area: | 690.479 |
Solvation: | -6.72646 |
Coulombic: | -43.3824 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.604 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.17 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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