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Chemical ID: 5600592
Chemical ID:
5600592
Name [?]:
1-adamantylmethyl 4-(dimethylsulfamoyl)benzoate
SMILES [?]:
CN(C)S(=O)(=O)c1ccc(cc1)C(=O)OCC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C20H27NO4S/c1-21(2)26(23,24)18-5-3-17(4-6-18)19(22)25-13-20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16H,7-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,9,11,8,12,20,23,25,22,18,26,16,21,19,24,10,7,13,17,2,14,5,6,15,4/E:(1,2)(3,4)(5,6)(7,8,9)(10,11,12)(14,15,16)(23,24)/CRV:26.6/rA:26nCNCSOOCCCCCCCOOCCCCCCCCCCC/rB:s1;s2;s2;d4;d4;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s18;s19;s20;s17s21;s21;s23;s19s24;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27NO4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5883 |
Area: | 567.42 |
Solvation: | -2.59724 |
Coulombic: | -28.5552 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.499 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.73 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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