MRK 560

CAT: 0926-FM65096-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-FM65096-01Size:2 mg

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CAS Number

677772-84-8

MDL Number

MFCD09970622

Smiles

C1CC (CCC1NS (=O) (=O) C (F) (F) F) (C2=C (C=CC (=C2) F) F) S (=O) (=O) C3=CC=C (C=C3) Cl

Molecular Formula

C19H17ClF5NO4S2

Molecular Weight

517.92 g/mol

Controlled

Chemical Information

Mrk-560

a gamma-secretase inhibitor; MRK-560 is the (cis)-isomer; structure in first source

CAS Number	677772-84-8
PubChem CID	11577204
IUPAC Name	N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-1,1,1-trifluoromethanesulfonamide
Molecular Formula	C19H17ClF5NO4S2
Molecular Weight	517.9
XLogP	4.9
Topological Polar Surface Area	97.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Heavy Atom Count	32
Formal Charge	0
Complexity	856

SMILES

C1CC(CCC1NS(=O)(=O)C(F)(F)F)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2

InChIKey

WDZVWDXOIGQJIO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 677772-84-8

CID: 11577204

Formula: C19H17ClF5NO4S2

MW: 517.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	517.9
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	517.0207689
Monoisotopic Mass	517.0207689
Topological Polar Surface Area	97.1 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	856
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
SNA65267-01	MRK 016
FS100177	SC 560
CRB1301243	IGF2BP3 (552-560) Heavy
CRB1000550-01	Allergen Ara h 1 (560-572)
YH59732-01	(Hydroxypropyl) methyl cellulose - Viscocity 2600-5600 cP
YH160972	(Hydroxypropyl) methyl cellulose - USP39, Viscocity 3000-5600 cP

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