Name: Name:5-Chloro-6'-Methyl-3-[4-(Methylsulfonyl)phenyl]-2,3'-bipyridine 1'-Oxide
Brand: Angene
SKU: AG00C93X
Rating: 90 (10 reviews)

5-Chloro-6'-Methyl-3-[4-(Methylsulfonyl)phenyl]-2,3'-bipyridine 1'-Oxide

CAS No.:

325855-74-1

Catalog Number:

AG00C93X

Molecular Formula:

C18H15ClN2O3S

Molecular Weight:

374.8413

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Product Description

Catalog Number:

AG00C93X

Chemical Name:

5-Chloro-6'-Methyl-3-[4-(Methylsulfonyl)phenyl]-2,3'-bipyridine 1'-Oxide

CAS Number:

325855-74-1

Molecular Formula:

C18H15ClN2O3S

Molecular Weight:

374.8413

MDL Number:

MFCD30609556

IUPAC Name:

5-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-3-(4-methylsulfonylphenyl)pyridine

InChI:

InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3

InChI Key:

KMLFAHIIJSUUPX-UHFFFAOYSA-N

SMILES:

Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc([n+](c1)[O-])C

Properties

Complexity:

545

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

374.049g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

374.839g/mol

Monoisotopic Mass:

374.049g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

80.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

Title	Journal
In vitro metabolism considerations, including activity testing of metabolites, in the discovery and selection of the COX-2 inhibitor etoricoxib (MK-0663).	Bioorganic & medicinal chemistry letters 20010423