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Bumetanide Propyl Analogue Impurity

CAT: 1596-AR-B02209-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B02209-01Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28395-28-0
Synonyms
4-phenoxy-3- (propylamino) -5-sulfamoylbenzoic acid; 3- (Aminosulfonyl) -4-phenoxy-5- (propylamino) benzoic Acid; 4-Phenoxy-3- (propylamino) -5-sulfamoylbenzoic Acid; 4-Phenoxy-3-propylamino-5-sulfamoylbenzoic Acid; N-Desbutyl-N-propyl Bumetanide
Molecular Formula
C16H18N2O5S
Molecular Weight
350.39
API Name
Bumetanide

Chemical Information

4-Phenoxy-3-(propylamino)-5-sulfamoylbenzoic Acid
CAS Number28395-28-0
PubChem CID21506078
IUPAC Name4-phenoxy-3-(propylamino)-5-sulfamoylbenzoic acid
Molecular FormulaC16H18N2O5S
Molecular Weight350.4
XLogP2.4
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count24
Formal Charge0
Complexity513
SMILES
CCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
InChI
InChI=1S/C16H18N2O5S/c1-2-8-18-13-9-11(16(19)20)10-14(24(17,21)22)15(13)23-12-6-4-3-5-7-12/h3-7,9-10,18H,2,8H2,1H3,(H,19,20)(H2,17,21,22)
InChIKey
YZACFNSGLDGBNP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Phenoxy-3-(propylamino)-5-sulfamoylbenzoic Acid
CAS: 28395-28-0
CID: 21506078
Formula: C16H18N2O5S
MW: 350.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.4
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass350.09364285
Monoisotopic Mass350.09364285
Topological Polar Surface Area127 Ų
Heavy Atom Count24
Formal Charge0
Complexity513
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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