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Piretanide-d4

CAT: 0926-WZB81690-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-WZB81690-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246816-90-9
Smiles
C1CCN (C1) C2=C (C (=CC (=C2) C (=O) O) S (=O) (=O) N) OC3=CC=CC=C3
Molecular Formula
C17H18N2O5S
Molecular Weight
366.4 g/mol
Controlled
No

Chemical Information

Piretanide-d4 (Major)
CAS Number1246816-90-9
PubChem CID71751694
IUPAC Name4-phenoxy-3-sulfamoyl-5-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)benzoic acid
Molecular FormulaC17H18N2O5S
Molecular Weight366.4
XLogP2.2
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity564
SMILES
[2H]C1(CCC(N1C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3)([2H])[2H])[2H]
InChI
InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)/i8D2,9D2
InChIKey
UJEWTUDSLQGTOA-LZMSFWOYSA-N
Chemical Structure
2D Structure
2D structure of Piretanide-d4 (Major)
CAS: 1246816-90-9
CID: 71751694
Formula: C17H18N2O5S
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass366.11874984
Monoisotopic Mass366.11874984
Topological Polar Surface Area118 Ų
Heavy Atom Count25
Formal Charge0
Complexity564
Isotope Atom Count4
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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