N4-Acetylsulfaphenazole - CAS 855-91-4

Catalog:	BB075408
Product Name:	N4-Acetylsulfaphenazole
CAS:	855-91-4
Synonyms:	4'-[(1-Phenylpyrazol-5-yl)sulfamoyl]acetanilide; N-[4-[[(1-Phenyl-1H-pyrazol-5-yl)amino]sulfonyl]phenyl]acetamide

Technical Data

IUPAC Name:	N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]acetamide
Description:	N4-Acetylsulfaphenazole is an intermediate in the synthesis of Sulfaphenazole (S689020), an inhibitor for mammalian CYP2C9, an enzyme of the cytochrome P450 family allowing for pharmacological application.
Molecular Weight:	356.4
Molecular Formula:	C17H16N4O3S
Canonical SMILES:	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=NN2C3=CC=CC=C3
InChI:	InChI=1S/C17H16N4O3S/c1-13(22)19-14-7-9-16(10-8-14)25(23,24)20-17-11-12-18-21(17)15-5-3-2-4-6-15/h2-12,20H,1H3,(H,19,22)
InChI Key:	PSFOMYYDCTXBHG-UHFFFAOYSA-N
Melting Point:	>155°C (dec.)
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Off-White to Pale Yellow Solid
Storage:	4°C, Inert atmosphere
References:	Ha-Duong, N.T., et al. J. Med. Chem., 44, 3622 (2001); Ishihara, Y., et al. J. Pharmacol. Sci., 113, 335 (2010).

Complexity:	549
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	356.09431156
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	356.09431156
Rotatable Bond Count:	5
Topological Polar Surface Area:	102Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4