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SR33805

CAT: 0127-BUP07498-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07498-05Size:100 mg
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CAS Number
121345-64-0
Purity
=98%
Smiles
COc1ccc(CCN(C)CCCOc2ccc(cc2)S(=O)(=O)c2c(C(C)C)n(C)c3ccccc23)cc1OC

Chemical Information

SR 33805

highly selective for vascular smooth muscle & devoid of any potent negative inotropic actions; structure given in first source; RN given refers to parent cpd

CAS Number121345-64-0
PubChem CID129426
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
Molecular FormulaC32H40N2O5S
Molecular Weight564.7
XLogP6.2
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count40
Formal Charge0
Complexity856
SMILES
CC(C)C1=C(C2=CC=CC=C2N1C)S(=O)(=O)C3=CC=C(C=C3)OCCCN(C)CCC4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C32H40N2O5S/c1-23(2)31-32(27-10-7-8-11-28(27)34(31)4)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3
InChIKey
OGLMUIRZIMTHMN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SR 33805
CAS: 121345-64-0
CID: 129426
Formula: C32H40N2O5S
MW: 564.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.7
XLogP36.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass564.26579355
Monoisotopic Mass564.26579355
Topological Polar Surface Area78.4 Ų
Heavy Atom Count40
Formal Charge0
Complexity856
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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