L-826266

CAT: 0607-BA5717-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5717-5Size:5 mg

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CAS Number

244101-03-9

Form

A solid

Molecular Formula

C27H21BrClNO4S

Molecular Weight

570.88

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

L-826266

a prostanoid EP3 receptor antagonist

CAS Number	244101-03-9
PubChem CID	9808643
IUPAC Name	(E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[5-chloro-2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
Molecular Formula	C27H21BrClNO4S
Molecular Weight	570.9
XLogP	7.2
Topological Polar Surface Area	80.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	35
Formal Charge	0
Complexity	847

SMILES

COC1=C(C=C(C=C1)Br)S(=O)(=O)NC(=O)/C=C/C2=C(C=CC(=C2)Cl)CC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C27H21BrClNO4S/c1-34-25-12-10-23(28)17-26(25)35(32,33)30-27(31)13-9-22-16-24(29)11-8-21(22)15-18-6-7-19-4-2-3-5-20(19)14-18/h2-14,16-17H,15H2,1H3,(H,30,31)/b13-9+

InChIKey

DYXFUJYHEDGCLS-UKTHLTGXSA-N

Chemical Structure

2D Structure

CAS: 244101-03-9

CID: 9808643

Formula: C27H21BrClNO4S

MW: 570.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	570.9
XLogP3	7.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	569.00632
Monoisotopic Mass	569.00632
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	847
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

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L-826266

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