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Chemical ID: 5650637
Chemical ID:
5650637
Name [?]:
tert-butyl 4-(4-methylsulfonyl-2-nitro-phenyl)aminopiperidine-1-carboxylate
SMILES [?]:
CC(C)(C)OC(=O)N1CCC(CC1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C
InChi [?]:
InChI=1/C17H25N3O6S/c1-17(2,3)26-16(21)19-9-7-12(8-10-19)18-14-6-5-13(27(4,24)25)11-15(14)20(22)23/h5-6,11-12,18H,7-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,27,17,16,10,12,9,13,19,11,18,15,20,6,2,14,8,21,7,22,23,25,26,5,24/E:(1,2,3)(7,8)(9,10)(22,23)(24,25)/CRV:20.5,27.6/rA:27nCCCCOCONCCCCCNCCCCCCN+OO-SOOC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;s18;d24;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25N3O6S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.9686 |
Area: | 608.062 |
Solvation: | -9.23295 |
Coulombic: | -54.2128 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.26 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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