KDS2010

CAT: 0926-UAD20745-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-UAD20745-02Size:100 mg

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CAS Number

1894207-45-4

Smiles

C[C@H] (NCC1=CC=C (C2=CC=C (C (F) (F) F) C=C2) C=C1) C (N) =O.OS (=O) (C) =O

Molecular Formula

C17H17F3N2O·CH3SO3H

Molecular Weight

418.43 g/mol

Controlled

Chemical Information

KDS2010 mesylate

CAS Number	1894207-45-4
PubChem CID	154730643
IUPAC Name	methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
Molecular Formula	C18H21F3N2O4S
Molecular Weight	418.4
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	476

SMILES

C[C@@H](C(=O)N)NCC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F.CS(=O)(=O)O

InChI

InChI=1S/C17H17F3N2O.CH4O3S/c1-11(16(21)23)22-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(18,19)20;1-5(2,3)4/h2-9,11,22H,10H2,1H3,(H2,21,23);1H3,(H,2,3,4)/t11-;/m0./s1

InChIKey

AXIUZWFYRNNIFL-MERQFXBCSA-N

Chemical Structure

2D Structure

CAS: 1894207-45-4

CID: 154730643

Formula: C18H21F3N2O4S

MW: 418.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	418.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	418.11741282
Monoisotopic Mass	418.11741282
Topological Polar Surface Area	118 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	476
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5812618	KDS2010 mesylate

KDS2010

Chemical Information

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