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Chemical ID: 7020361
Chemical ID:
7020361
Name [?]:
4-bromo-N-[2-ethylamino-5-(trifluoromethylsulfonyl)phenyl]-benzamide
SMILES [?]:
CCNc1ccc(cc1NC(=O)c2ccc(cc2)Br)S(=O)(=O)C(F)(F)F
InChi [?]:
InChI=1/C16H14BrF3N2O3S/c1-2-21-13-8-7-12(26(24,25)16(18,19)20)9-14(13)22-15(23)10-3-5-11(17)6-4-10/h3-9,21H,2H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,14,18,15,17,6,5,8,13,16,7,4,9,11,23,19,24,25,26,3,10,12,21,22,20/E:(3,4)(5,6)(18,19,20)(24,25)/CRV:26.6/rA:26nCCNCCCCCCNCOCCCCCCBrSOOCFFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s7;d20;d20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14BrF3N2O3S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3239 |
Area: | 570.106 |
Solvation: | -2.92879 |
Coulombic: | -61.3593 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 451.259 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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