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169153-64-4 | Benzenesulfonamide, 4-[6-(4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]-
CAS No: 169153-64-4 Catalog No: AG001YI3 MDL No:
Product Description
Catalog Number:
AG001YI3
Chemical Name:
Benzenesulfonamide, 4-[6-(4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]-
CAS Number:
169153-64-4
Molecular Formula:
C20H21NO3S
Molecular Weight:
355.4506
IUPAC Name:
4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
InChI:
InChI=1S/C20H21NO3S/c1-24-16-6-2-14(3-7-16)18-12-20(10-11-20)13-19(18)15-4-8-17(9-5-15)25(21,22)23/h2-9H,10-13H2,1H3,(H2,21,22,23)
InChI Key:
ZSRPJFBRCNQTJM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1=C(CC2(C1)CC2)c1ccc(cc1)S(=O)(=O)N
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
355.124g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
355.452g/mol
Monoisotopic Mass:
355.124g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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 |
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