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181695-81-8 | Benzenesulfonamide, 4-[5-(hydroxymethyl)-3-phenyl-4-isoxazolyl]-
CAS No: 181695-81-8 Catalog No: AG00231B MDL No:
Product Description
Catalog Number:
AG00231B
Chemical Name:
Benzenesulfonamide, 4-[5-(hydroxymethyl)-3-phenyl-4-isoxazolyl]-
CAS Number:
181695-81-8
Molecular Formula:
C16H14N2O4S
Molecular Weight:
330.3584
IUPAC Name:
4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide
InChI:
InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)
InChI Key:
UJSFKTUZOASIPA-UHFFFAOYSA-N
SMILES:
OCc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1
UNII:
T5Q8Y8772I
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.067g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
330.358g/mol
Monoisotopic Mass:
330.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: a comparative molecular field analysis. | Journal of medicinal chemistry 20010927 |
| 4-[5-Methyl-3-phenylisoxazol-4-yl]- benzenesulfonamide, valdecoxib: a potent and selective inhibitor of COX-2. | Journal of medicinal chemistry 20000309 |
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