Demethylpiperazinyl Desethyl Sildenafil Sulfonyl Chloride - CAS 139756-27-7

Catalog:	BB068557
Product Name:	Demethylpiperazinyl Desethyl Sildenafil Sulfonyl Chloride
CAS:	139756-27-7
Synonyms:	3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-hydroxy-benzenesulfonyl Chloride; 5-(5-Chlorosulfonyl-2-hydroxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

Technical Data

IUPAC Name:	4-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonyl chloride
Description:	Sildenafil (S435000) derivative. Used in the preparation purinone derivatives for treatment of precancerous lesions and as cardiovascular agents.
Molecular Weight:	382.82
Molecular Formula:	C15H15ClN4O4S
Canonical SMILES:	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)Cl)O)C
InChI:	InChI=1S/C15H15ClN4O4S/c1-3-4-10-12-13(20(2)19-10)15(22)18-14(17-12)9-7-8(25(16,23)24)5-6-11(9)21/h5-7,21H,3-4H2,1-2H3,(H,17,18,22)
InChI Key:	YYHOUVFSCFLVRQ-UHFFFAOYSA-N
Melting Point:	>233°C (dec.)
Solubility:	Chloroform (Slightly, Heated), Methanol (Slightly)
Appearance:	Off-White Solid
Storage:	Refrigerator, Under Inert Atmosphere

Complexity:	665
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	382.0502538
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	382.0502538
Rotatable Bond Count:	4
Topological Polar Surface Area:	122Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9