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177660-54-7 | 1H-Imidazole, 2-(4-chlorophenyl)-4-methyl-1-[4-(methylsulfonyl)phenyl]-
CAS No: 177660-54-7 Catalog No: AG0025G0 MDL No:
Product Description
Catalog Number:
AG0025G0
Chemical Name:
1H-Imidazole, 2-(4-chlorophenyl)-4-methyl-1-[4-(methylsulfonyl)phenyl]-
CAS Number:
177660-54-7
Molecular Formula:
C17H15ClN2O2S
Molecular Weight:
346.8312
IUPAC Name:
2-(4-chlorophenyl)-4-methyl-1-(4-methylsulfonylphenyl)imidazole
InChI:
InChI=1S/C17H15ClN2O2S/c1-12-11-20(15-7-9-16(10-8-15)23(2,21)22)17(19-12)13-3-5-14(18)6-4-13/h3-11H,1-2H3
InChI Key:
RIZFWOPNUQFLEF-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C
NSC Number:
740031
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.054g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
346.829g/mol
Monoisotopic Mass:
346.054g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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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