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SB 706375

CAT: 0024-sc-473172Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-473172Size:5 mg
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CAS Number
733734-61-7

Chemical Information

SB-706375

nonpeptidic urotensin-II receptor antagonist; structure in first source

CAS Number733734-61-7
PubChem CID21023902
IUPAC Name2-bromo-4,5-dimethoxy-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
Molecular FormulaC20H22BrF3N2O5S
Molecular Weight539.4
XLogP4.2
Topological Polar Surface Area85.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity723
SMILES
CN1CC[C@H](C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)C(F)(F)F
InChI
InChI=1S/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/m1/s1
InChIKey
BPOWQJYAMDEAFF-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of SB-706375
CAS: 733734-61-7
CID: 21023902
Formula: C20H22BrF3N2O5S
MW: 539.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass538.03849
Monoisotopic Mass538.03849
Topological Polar Surface Area85.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity723
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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