ChemDB: Chemical Search
Download
Chemical ID: 3894987
Chemical ID:
3894987
Name [?]:
4-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoic acid
SMILES [?]:
COc1ccc(cc1OC)CCN(Cc2ccc(cc2)F)S(=O)(=O)c3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C24H24FNO6S/c1-31-22-12-5-17(15-23(22)32-2)13-14-26(16-18-3-8-20(25)9-4-18)33(29,30)21-10-6-19(7-11-21)24(27)28/h3-12,15H,13-14,16H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,10,16,20,5,27,29,17,19,26,30,4,11,12,7,14,6,15,28,18,25,3,8,31,21,13,32,33,23,24,2,9,22/E:(3,4)(6,7)(8,9)(10,11)(27,28)(29,30)/CRV:33.6/rA:33cCOCCCCCCOCCCNCCCCCCCFSOOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;d22;d22;s22;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24FNO6S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.20638 |
Area: | 685.038 |
Solvation: | -7.91957 |
Coulombic: | -53.8778 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 473.515 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.13 |
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 |
---|