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Chemical ID: 6694359
Chemical ID:
6694359
Name [?]:
3-[2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonylphenol
SMILES [?]:
CC1CCN(CC1)CCC2CCCN2S(=O)(=O)c3cccc(c3)O
InChi [?]:
InChI=1/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,12,11,21,19,3,7,9,13,4,6,8,23,2,10,22,18,5,14,24,16,17,15/E:(7,8)(11,12)(22,23)/CRV:24.6/rA:24cCCCCNCCCCCCCCNSOOCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;s11;s12;s10s13;s14;d15;d15;s15;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5762 |
Area: | 555.125 |
Solvation: | -3.30189 |
Coulombic: | -28.5811 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.493 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.83 |
LogP (Chemaxon): | 0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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