Chemical ID: 5527753

CC1CC(CN(C1)S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)C
Chemical ID:
5527753
Name [?]:
1-(4-chloro-3-nitro-phenyl)sulfonyl-3,5-dimethyl-piperidine
SMILES [?]:
CC1CC(CN(C1)S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)C
InChi [?]:
InChI=1/C13H17ClN2O4S/c1-9-5-10(2)8-15(7-9)21(19,20)11-3-4-12(14)13(6-11)16(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,12,13,3,16,7,5,2,4,11,14,15,20,6,17,18,19,9,10,8/E:(1,2)(7,8)(9,10)(17,18)(19,20)/CRV:16.5,21.6/rA:21cCCCCCNCSOOCCCCCCN+OO-ClC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17ClN2O4S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:2
ZAP Information [?]
Total:4.62846
Area:499.021
Solvation:-7.84707
Coulombic:-17.1964
Bond Count [?]
All:22
Single:16
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:332.804
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.96
LogP (Chemaxon):3.17

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