ML345

CAT: 0926-HQC12579-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-HQC12579-01Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1632125-79-1

MDL Number

MFCD28144747

Smiles

C1COCCN1C2=C (C=C (C=C2) S (=O) (=O) N3CCOCC3) N4C (=O) C5=C (S4) C=CC (=C5) F

Molecular Formula

C21H22FN3O5S2

Molecular Weight

479.54 g/mol

Controlled

Chemical Information

5-fluoro-2-(2-morpholino-5-(morpholinosulfonyl)phenyl)benzo[d]isothiazol-3(2H)-one

CAS Number	1632125-79-1
PubChem CID	57390068
IUPAC Name	5-fluoro-2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-1,2-benzothiazol-3-one
Molecular Formula	C21H22FN3O5S2
Molecular Weight	479.5
XLogP	1.6
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	785

SMILES

C1COCCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)N4C(=O)C5=C(S4)C=CC(=C5)F

InChI

InChI=1S/C21H22FN3O5S2/c22-15-1-4-20-17(13-15)21(26)25(31-20)19-14-16(32(27,28)24-7-11-30-12-8-24)2-3-18(19)23-5-9-29-10-6-23/h1-4,13-14H,5-12H2

InChIKey

FVKOFZKSMMIUTL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1632125-79-1

CID: 57390068

Formula: C21H22FN3O5S2

MW: 479.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	479.5
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	479.09849132
Monoisotopic Mass	479.09849132
Topological Polar Surface Area	113 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	785
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
TRC-M425355-2.5MG	ML345