| CAS Number | 1330061-67-0 |
| Catalog Number | AG01E11J(AGN-PC-0WP231) |
| Chemical Name | S4 |
| IUPAC Name | [4-[(3,5-dimethylphenyl)carbamoylamino]phenyl] sulfamate |
| InChI | InChI=1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19) |
| InChI Key | HGVHSNXRZYOTPD-UHFFFAOYSA-N |
| MDL Number | MFCD30182321 |
| Molecular Formula | C15H17N3O4S |
| Molecular Weight | 335.3782 |
| SMILES | S(N)(OC1=CC=C(C=C1)NC(=O)NC1=CC(=CC(=C1)C)C)(=O)=O |
| Synonyms | CHEMBL2047811,
1330061-67-0,
CAIX Inhibitor S4,
4-[(3,5-Dimethylphenyl)Ureido]Phenyl Sulfamate,
SCHEMBL14725337,
BDBM50387131,
ZINC72316228,
AKOS027470213,
S4, >=98% (HPLC),
4-(3-(3,5-Dimethylphenyl)ureido)phenyl sulfamate,
4-[[[(3,5-Dimethylphenyl)amino]carbonyl]amino]phenyl sulfamate,
S4,
|
| Complexity | 487 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 335.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 335.378g/mol |
| Monoisotopic Mass | 335.094g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 119A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number