Chemical ID: 4046579

CCOC(=O)C1CCN(CC1)S(=O)(=O)c2cc(c(nc2)Cl)Br
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

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