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Ro 46-2005

CAT: 0127-BUP10497-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10497-02Size:10 mg
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CAS Number
150725-87-4
Purity
=95%
Smiles
COc1cccc(Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)ncnc2OCCO)c1

Chemical Information

Ro 46-2005

an orally active non-peptide antagonist of endothelin receptors; structure given in first source

CAS Number150725-87-4
PubChem CID122044
IUPAC Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
Molecular FormulaC23H27N3O6S
Molecular Weight473.5
XLogP4
Topological Polar Surface Area128
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity687
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCO)OC3=CC=CC(=C3)OC
InChI
InChI=1S/C23H27N3O6S/c1-23(2,3)16-8-10-19(11-9-16)33(28,29)26-21-20(22(25-15-24-21)31-13-12-27)32-18-7-5-6-17(14-18)30-4/h5-11,14-15,27H,12-13H2,1-4H3,(H,24,25,26)
InChIKey
ZNXOKLWCOWOECF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ro 46-2005
CAS: 150725-87-4
CID: 122044
Formula: C23H27N3O6S
MW: 473.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass473.16205676
Monoisotopic Mass473.16205676
Topological Polar Surface Area128 Ų
Heavy Atom Count33
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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