| CAS Number | 565166-97-4 |
| Catalog Number | AG019HZF |
| Chemical Name | 3-[Benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid |
| IUPAC Name | 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid |
| InChI | InChI=1S/C21H18ClNO5S/c1-28-19-10-6-5-9-18(19)23(14-15-7-3-2-4-8-15)29(26,27)20-13-16(21(24)25)11-12-17(20)22/h2-13H,14H2,1H3,(H,24,25) |
| InChI Key | SRENXCUQVFCUHT-UHFFFAOYSA-N |
| MDL Number | MFCD06660622 |
| Molecular Formula | C21H18ClNO5S |
| Molecular Weight | 431.8893 |
| SMILES | COC1=C(N(S(C2=C(Cl)C=CC(C(O)=O)=C2)(=O)=O)CC2=CC=CC=C2)C=CC=C1 |
| Synonyms | 3-[benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid,
565166-97-4,
3-[Benzyl-(2-methoxy-phenyl)-sulfamoyl]-4-chloro-benzoic acid,
AC1MYCTC,
AC1Q4EGP,
MLS001003176,
SCHEMBL2121576,
CHEMBL1495201,
CTK7B1194,
HMS2723I12,
ZINC3886271,
AKOS034464084,
MCULE-7435753919,
NE12709,
SMR000372818,
EN300-05181,
Z56893181,
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid,
CID3854694,
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chloro-benzoic Acid,
|
| Complexity | 646 |
| 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