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Chemical ID: 4448166
Chemical ID:
4448166
Name [?]:
1-(3-chloro-4-fluoro-phenyl)sulfonyl-3,5-dimethyl-piperidine
SMILES [?]:
CC1CC(CN(C1)S(=O)(=O)c2ccc(c(c2)Cl)F)C
InChi [?]:
InChI=1/C13H17ClFNO2S/c1-9-5-10(2)8-16(7-9)19(17,18)11-3-4-13(15)12(14)6-11/h3-4,6,9-10H,5,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,12,13,3,16,7,5,2,4,11,15,14,17,18,6,9,10,8/E:(1,2)(7,8)(9,10)(17,18)/CRV:19.6/rA:19cCCCCCNCSOOCCCCCCClFC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17ClFNO2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.01569 |
Area: | 466.893 |
Solvation: | -2.65664 |
Coulombic: | -11.77 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.797 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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