ML264

CAT: 0127-BUP03221-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03221-02Size:5 mg

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CAS Number

1550008-55-3

Synonyms

CID-51003603

Purity

=98%

Smiles

CN(C1CCS(=O)(=O)CC1)C(=O)CNC(=O)\C=C\c1cccc(Cl)c1

Chemical Information

(E)-3-(3-chlorophenyl)-N-(2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino)-2-oxoethyl)acrylamide

CAS Number	1550008-55-3
PubChem CID	51003603
IUPAC Name	(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide
Molecular Formula	C17H21ClN2O4S
Molecular Weight	384.9
XLogP	1.7
Topological Polar Surface Area	91.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	25
Formal Charge	0
Complexity	601

SMILES

CN(C1CCS(=O)(=O)CC1)C(=O)CNC(=O)/C=C/C2=CC(=CC=C2)Cl

InChI

InChI=1S/C17H21ClN2O4S/c1-20(15-7-9-25(23,24)10-8-15)17(22)12-19-16(21)6-5-13-3-2-4-14(18)11-13/h2-6,11,15H,7-10,12H2,1H3,(H,19,21)/b6-5+

InChIKey

AJCDZIDKYKCOMZ-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 1550008-55-3

CID: 51003603

Formula: C17H21ClN2O4S

MW: 384.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	384.9
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	384.0910560
Monoisotopic Mass	384.0910560
Topological Polar Surface Area	91.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	601
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes