MRI-1891

Catalog:	BB058920
Product Name:	MRI-1891
Synonyms:	(E)-N-(N-((3-(4-Chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-(trifluoromethyl)phenylsulfonamido)methylene)carbamimidoyl)acetamide

Technical Data

IUPAC Name:	N-[(E)-N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidoyl]acetamide
Description:	MRI-1891-SIL is a starting material and useful building block of various pharmaceuticals.
Molecular Weight:	591
Molecular Formula:	C26H22ClF3N6O3S
Canonical SMILES:	CC(=O)NC(=NC(=NS(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)N
InChI:	InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1
InChI Key:	GYJPQNPVIJXXTA-JOCHJYFZSA-N

Complexity:	1100
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	2
Exact Mass:	590.1114719
Formal Charge:	0
Heavy Atom Count:	40
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	590.1114719
Rotatable Bond Count:	7
Topological Polar Surface Area:	138Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.4