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PTP1B-IN-2 100mg

CAT: 0628-A20428-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A20428-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1919853-46-5

Chemical Information

Ptp1B-IN-2
CAS Number1919853-46-5
PubChem CID127050086
IUPAC Namemethyl 5-[benzylsulfonyl-[[4-[(2-methoxy-2-oxoethyl)-methylsulfonylamino]phenyl]methyl]amino]-2-[(4-methylphenyl)methoxy]benzoate
Molecular FormulaC34H36N2O9S2
Molecular Weight680.8
XLogP4.8
Topological Polar Surface Area153
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Heavy Atom Count47
Formal Charge0
Complexity1210
SMILES
CC1=CC=C(C=C1)COC2=C(C=C(C=C2)N(CC3=CC=C(C=C3)N(CC(=O)OC)S(=O)(=O)C)S(=O)(=O)CC4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C34H36N2O9S2/c1-25-10-12-27(13-11-25)23-45-32-19-18-30(20-31(32)34(38)44-3)36(47(41,42)24-28-8-6-5-7-9-28)21-26-14-16-29(17-15-26)35(46(4,39)40)22-33(37)43-2/h5-20H,21-24H2,1-4H3
InChIKey
IPNJQCVHNPGYOX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ptp1B-IN-2
CAS: 1919853-46-5
CID: 127050086
Formula: C34H36N2O9S2
MW: 680.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.8
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Exact Mass680.18622308
Monoisotopic Mass680.18622308
Topological Polar Surface Area153 Ų
Heavy Atom Count47
Formal Charge0
Complexity1210
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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