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ERAP1-IN-1

CAT: 0127-BUP09246-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09246-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
865273-97-8
Purity
=98%
Smiles
COc1ccc(cc1S(=O)(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F)C(O)=O

Chemical Information

4-Methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)sulfamoyl)benzoic acid
CAS Number865273-97-8
PubChem CID4798291
IUPAC Name4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.5
XLogP3.8
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity721
SMILES
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCCC3
InChI
InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
InChIKey
NDYXAJZYGMHQDN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)sulfamoyl)benzoic acid
CAS: 865273-97-8
CID: 4798291
Formula: C20H21F3N2O5S
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass458.11232743
Monoisotopic Mass458.11232743
Topological Polar Surface Area104 Ų
Heavy Atom Count31
Formal Charge0
Complexity721
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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