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Chemical ID: 4046579
Chemical ID:
4046579
Name [?]:
ethyl 1-[(5-bromo-6-chloro-3-pyridyl)sulfonyl]piperidine-4-carboxylate
SMILES [?]:
CCOC(=O)C1CCN(CC1)S(=O)(=O)c2cc(c(nc2)Cl)Br
InChi [?]:
InChI=1/C13H16BrClN2O4S/c1-2-21-13(18)9-3-5-17(6-4-9)22(19,20)10-7-11(14)12(15)16-8-10/h7-9H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,11,8,10,16,20,6,15,17,18,4,22,21,19,9,5,13,14,3,12/E:(3,4)(5,6)(19,20)/CRV:22.6/rA:22nCCOCOCCCNCCSOOCCCCNCClBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;d12;s12;s15;d16;s17;d18;d15s19;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16BrClN2O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3008 |
Area: | 538.453 |
Solvation: | -3.16055 |
Coulombic: | -30.1977 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.7 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.03 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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