Chemical ID: 6800117

COc1ccc(cc1OC)CN(Cc2ccc(cc2)C(=O)OC)S(=O)(=O)c3ccc(cc3)Cl
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

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Experimental Annotations

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Descriptor Annotations

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