ChemDB: Chemical Search
Download
Chemical ID: 7251747
Chemical ID:
7251747
Name [?]:
3-bromo-N-[(4-ethoxy-3-methoxy-phenyl)methyl]-4-methoxy-N-methyl-benzenesulfonamide
SMILES [?]:
CCOc1ccc(cc1OC)CN(C)S(=O)(=O)c2ccc(c(c2)Br)OC
InChi [?]:
InChI=1/C18H22BrNO5S/c1-5-25-17-8-6-13(10-18(17)24-4)12-20(2)26(21,22)14-7-9-16(23-3)15(19)11-14/h6-11H,5,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,26,11,2,6,19,5,20,8,23,12,7,18,22,21,4,9,24,13,16,17,25,10,3,15/E:(21,22)/CRV:26.6/rA:26cCCOCCCCCCOCCNCSOOCCCCCCBrOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;s13;d15;d15;s15;s18;d19;s20;d21;d18s22;s22;s21;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22BrNO5S |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.91493 |
Area: | 595.539 |
Solvation: | -6.97355 |
Coulombic: | -28.4029 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 444.341 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.33 |
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 |
---|