BT44

CAT: 0607-BA9003-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA9003-5Size:5 mg

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CAS Number

924759-42-2

Form

A solid

Molecular Formula

C28H27F4N3O4S

Molecular Weight

577.59

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone

CAS Number	924759-42-2
PubChem CID	46088367
IUPAC Name	[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
Molecular Formula	C28H27F4N3O4S
Molecular Weight	577.6
XLogP	4.6
Topological Polar Surface Area	78.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Heavy Atom Count	40
Formal Charge	0
Complexity	985

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2)N4CCN(CC4)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F

InChI

InChI=1S/C28H27F4N3O4S/c1-39-26-9-7-22(40(37,38)35-11-10-19-4-2-3-5-20(19)18-35)17-25(26)33-12-14-34(15-13-33)27(36)23-8-6-21(29)16-24(23)28(30,31)32/h2-9,16-17H,10-15,18H2,1H3

InChIKey

MFQBJWVTKPJNEP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 924759-42-2

CID: 46088367

Formula: C28H27F4N3O4S

MW: 577.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	577.6
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	577.16584017
Monoisotopic Mass	577.16584017
Topological Polar Surface Area	78.5 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	985
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

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