Chemical ID: 7020361

CCNc1ccc(cc1NC(=O)c2ccc(cc2)Br)S(=O)(=O)C(F)(F)F
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue