| CAS Number | 565173-05-9 |
| Catalog Number | AG019I8X |
| Chemical Name | 3-[Benzyl(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid |
| IUPAC Name | 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid |
| InChI | InChI=1S/C21H18ClNO5S/c1-28-18-10-8-17(9-11-18)23(14-15-5-3-2-4-6-15)29(26,27)20-13-16(21(24)25)7-12-19(20)22/h2-13H,14H2,1H3,(H,24,25) |
| InChI Key | KDVNXQNDGGPKHX-UHFFFAOYSA-N |
| MDL Number | MFCD03985222 |
| Molecular Formula | C21H18ClNO5S |
| Molecular Weight | 431.8893 |
| SMILES | COC1=CC=C(N(S(C2=C(Cl)C=CC(C(O)=O)=C2)(=O)=O)CC2=CC=CC=C2)C=C1 |
| Synonyms | 3-[benzyl(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid,
565173-05-9,
3-[Benzyl-(4-methoxy-phenyl)-sulfamoyl]-4-chloro-benzoic acid,
AC1M7DJO,
MLS001233656,
AC1Q4B01,
SCHEMBL2119250,
CHEMBL1588435,
CTK7A4257,
HMS2907H06,
ZINC3324628,
AKOS034465546,
MCULE-5658633218,
NE12765,
SMR000595819,
EN300-06019,
Z56915957,
3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid,
CID2440131,
3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chloro-benzoic Acid,
|
| Complexity | 638 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 431.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 431.887g/mol |
| Monoisotopic Mass | 431.059g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 92.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number