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Chemical ID: 5527753
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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