ChemDB: Chemical Search
Download
Chemical ID: 5915848
Chemical ID:
5915848
Name [?]:
N-allyl-N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-3-bromo-benzamide
SMILES [?]:
C=CCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C24H23BrN2O2S/c1-2-13-26(24(29)20-10-6-11-21(25)15-20)18-23(28)27(17-22-12-7-14-30-22)16-19-8-4-3-5-9-19/h2-12,14-15H,1,13,16-18H2
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,26,19,11,15,25,27,18,3,20,29,9,16,5,10,24,28,17,6,22,30,4,8,7,23,21/E:(4,5)(8,9)/rA:30nCCCNCCONCCCCCCCCCCCCSCOCCCCCCBr/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s4;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23BrN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3923 |
Area: | 637.61 |
Solvation: | -3.54797 |
Coulombic: | -38.5873 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 483.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.86 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|