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Calcium Channel antagonist 4

CAT: 0127-BUP11404-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11404-01Size:25 mg
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CAS Number
687574-49-8
Purity
=98%
Smiles
CC=1C=2C(OC1C(NCC3=CC=CC=C3)=O)=CC=C(S(=O)(=O)N4CCC(C)CC4)C2

Chemical Information

Calcium Channel antagonist 4
CAS Number687574-49-8
PubChem CID15987904
IUPAC NameN-benzyl-3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxamide
Molecular FormulaC23H26N2O4S
Molecular Weight426.5
XLogP4.2
Topological Polar Surface Area88
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity692
SMILES
CC1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OC(=C3C)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C23H26N2O4S/c1-16-10-12-25(13-11-16)30(27,28)19-8-9-21-20(14-19)17(2)22(29-21)23(26)24-15-18-6-4-3-5-7-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,26)
InChIKey
DVJRGJOPKYGOOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Calcium Channel antagonist 4
CAS: 687574-49-8
CID: 15987904
Formula: C23H26N2O4S
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass426.16132849
Monoisotopic Mass426.16132849
Topological Polar Surface Area88 Ų
Heavy Atom Count30
Formal Charge0
Complexity692
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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