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Chemical ID: 7282952
Chemical ID:
7282952
Name [?]:
2-[methyl-(4-methylamino-3-nitro-phenyl)sulfonyl-amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N(C)CC(=O)NCC(F)(F)F
InChi [?]:
InChI=1/C12H15F3N4O5S/c1-16-9-4-3-8(5-10(9)19(21)22)25(23,24)18(2)6-11(20)17-7-12(13,14)15/h3-5,16H,6-7H2,1-2H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,16,5,4,7,17,21,6,3,8,18,22,23,24,25,2,20,15,9,19,10,11,13,14,12/E:(13,14,15)(21,22)(23,24)/CRV:19.5,25.6/rA:25cCNCCCCCCN+OO-SOONCCCONCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;d12;s12;s15;s15;s17;d18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15F3N4O5S |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.94476 |
Area: | 534.298 |
Solvation: | -9.41269 |
Coulombic: | -67.7128 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 384.333 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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