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Chemical ID: 6800117
Chemical ID:
6800117
Name [?]:
methyl 4-[[(4-chlorophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]benzoate
SMILES [?]:
COc1ccc(cc1OC)CN(Cc2ccc(cc2)C(=O)OC)S(=O)(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C24H24ClNO6S/c1-30-22-13-6-18(14-23(22)31-2)16-26(33(28,29)21-11-9-20(25)10-12-21)15-17-4-7-19(8-5-17)24(27)32-3/h4-14H,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,23,15,19,5,16,18,29,31,28,32,4,7,13,11,14,6,17,30,27,3,8,20,33,12,21,25,26,2,9,22,24/E:(4,5)(7,8)(9,10)(11,12)(28,29)/CRV:33.6/rA:33cCOCCCCCCOCCNCCCCCCCCOOCSOOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s12;d24;d24;s24;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24ClNO6S |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2399 |
Area: | 690.895 |
Solvation: | -7.03243 |
Coulombic: | -43.2556 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 489.969 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.29 |
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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