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ARN23746

CAT: 0931-T69606-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69606-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2497525-96-7
Target
Others, Na-K-Cl cotransporter
Related Pathways
Membrane transporter/Ion channel, Others
Bioactivity
ARN23746 is a NKCC1 Inhibitor for the Treatment of Core Symptoms in Down Syndrome.
Smiles
S(N(C)C)(=O)(=O)C1=C(NCCCCCCCC(F)(F)F)C=CC(C(O)=O)=C1
Molecular Formula
C17H25F3N2O4S
Molecular Weight
410.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(Dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
CAS Number2497525-96-7
PubChem CID155180028
IUPAC Name3-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
Molecular FormulaC17H25F3N2O4S
Molecular Weight410.5
XLogP4.8
Topological Polar Surface Area95.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count27
Formal Charge0
Complexity562
SMILES
CN(C)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)NCCCCCCCC(F)(F)F
InChI
InChI=1S/C17H25F3N2O4S/c1-22(2)27(25,26)15-12-13(16(23)24)8-9-14(15)21-11-7-5-3-4-6-10-17(18,19)20/h8-9,12,21H,3-7,10-11H2,1-2H3,(H,23,24)
InChIKey
ZAJDYPRGNPKHEI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
CAS: 2497525-96-7
CID: 155180028
Formula: C17H25F3N2O4S
MW: 410.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.5
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass410.14871294
Monoisotopic Mass410.14871294
Topological Polar Surface Area95.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity562
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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