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Chemical ID: 5388370
Chemical ID:
5388370
Name [?]:
1-(4-methylpiperazin-1-yl)-2-(2-nitrophenyl)sulfonyl-ethanone
SMILES [?]:
CN1CCN(CC1)C(=O)CS(=O)(=O)c2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17N3O5S/c1-14-6-8-15(9-7-14)13(17)10-22(20,21)12-5-3-2-4-11(12)16(18)19/h2-5H,6-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,3,7,4,6,10,19,14,8,2,5,20,9,21,22,12,13,11/E:(6,7)(8,9)(18,19)(20,21)/CRV:16.5,22.6/rA:22nCNCCNCCCOCSOOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;d11;d11;s11;s14;d15;s16;d17;d14s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N3O5S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.48145 |
Area: | 485.263 |
Solvation: | -10.6501 |
Coulombic: | -31.4406 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 0.0 |
LogP (Chemaxon): | -1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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