| CAS Number | 565198-70-1 |
| Catalog Number | AG00ECME |
| Chemical Name | 5-(N-Benzyl-N-(4-methoxyphenyl)sulfamoyl)-2-chlorobenzoic acid |
| IUPAC Name | 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid |
| InChI | InChI=1S/C21H18ClNO5S/c1-28-17-9-7-16(8-10-17)23(14-15-5-3-2-4-6-15)29(26,27)18-11-12-20(22)19(13-18)21(24)25/h2-13H,14H2,1H3,(H,24,25) |
| InChI Key | MIDOOKBEQZGTSZ-UHFFFAOYSA-N |
| MDL Number | MFCD04606947 |
| Molecular Formula | C21H18ClNO5S |
| Molecular Weight | 431.8893 |
| SMILES | O=C(O)C1=CC(S(=O)(N(CC2=CC=CC=C2)C3=CC=C(OC)C=C3)=O)=CC=C1Cl |
| Synonyms | 5-[Benzyl-(4-methoxy-phenyl)-sulfamoyl]-2-chloro-benzoic acid,
565198-70-1,
5-[benzyl(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid,
5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid,
5-(N-Benzyl-N-(4-methoxyphenyl)sulfamoyl)-2-chlorobenzoic acid,
AC1M7HTL,
AC1Q4B02,
SCHEMBL2116699,
CTK7A4259,
ZINC3326601,
AKOS027427097,
MCULE-9773619735,
NE12857,
EN300-06376,
J-516610,
Z56924505,
CID2442262,
5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-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