ST247

CAT: 0926-GEC49791-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-GEC49791-03Size:100 mg

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

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CAS Number

1356497-91-0

Smiles

CCCCCCNC1=CC (=C (C=C1) NS (=O) (=O) C2=C (SC=C2) C (=O) OC) OC

Molecular Formula

C19H26N2O5S2

Molecular Weight

426.6 g/mol

Controlled

Chemical Information

methyl 3-(N-(4-(hexylamino)-2-methoxyphenyl)sulfamoyl)thiophene-2-carboxylate

a PPAR beta/delta inverse agonist; structure in first source

CAS Number	1356497-91-0
PubChem CID	71114651
IUPAC Name	methyl 3-[[4-(hexylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate
Molecular Formula	C19H26N2O5S2
Molecular Weight	426.6
XLogP	4.6
Topological Polar Surface Area	130
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Heavy Atom Count	28
Formal Charge	0
Complexity	581

SMILES

CCCCCCNC1=CC(=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)OC)OC

InChI

InChI=1S/C19H26N2O5S2/c1-4-5-6-7-11-20-14-8-9-15(16(13-14)25-2)21-28(23,24)17-10-12-27-18(17)19(22)26-3/h8-10,12-13,20-21H,4-7,11H2,1-3H3

InChIKey

MRWCGEOYGFZZCJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1356497-91-0

CID: 71114651

Formula: C19H26N2O5S2

MW: 426.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	426.6
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	426.12831428
Monoisotopic Mass	426.12831428
Topological Polar Surface Area	130 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	581
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
T62321-01	ST247
217691	PPAR-beta/delta Inverse Agonist (Methyl 3- (N- (4- (hexylamino) -2-methoxyphenyl) sulfamoyl) thiophene-2-carboxylate, ST247)