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W 77

CAT: 0931-T35096Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T35096Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
118998-51-9
Target
Others
Related Pathways
Others
Bioactivity
W 77 is a biochemical.
Smiles
COc1ccc(CC(CN2CCN(CC2)C(=O)OCc2ccccc2)N(C)S(=O)(=O)c2ccc(OCCN)cc2)cc1
Molecular Formula
C31H40N4O6S
Molecular Weight
596.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

p-(2-Aminoethyloxy)-N-(2-(4-benzyloxycarbonylpiperazinyl)-1-(p-methoxybenzyl)ethyl)-N-methylbenzenesulfonamide dihydrochloride
CAS Number118998-51-9
PubChem CID3086590
IUPAC Namebenzyl 4-[2-[[4-(2-aminoethoxy)phenyl]sulfonyl-methylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate
Molecular FormulaC31H40N4O6S
Molecular Weight596.7
XLogP3.3
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count42
Formal Charge0
Complexity888
SMILES
CN(C(CC1=CC=C(C=C1)OC)CN2CCN(CC2)C(=O)OCC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)OCCN
InChI
InChI=1S/C31H40N4O6S/c1-33(42(37,38)30-14-12-29(13-15-30)40-21-16-32)27(22-25-8-10-28(39-2)11-9-25)23-34-17-19-35(20-18-34)31(36)41-24-26-6-4-3-5-7-26/h3-15,27H,16-24,32H2,1-2H3
InChIKey
JFROHKDWBGWDIE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of p-(2-Aminoethyloxy)-N-(2-(4-benzyloxycarbonylpiperazinyl)-1-(p-methoxybenzyl)ethyl)-N-methylbenzenesulfonamide dihydrochloride
CAS: 118998-51-9
CID: 3086590
Formula: C31H40N4O6S
MW: 596.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.7
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass596.26685618
Monoisotopic Mass596.26685618
Topological Polar Surface Area123 Ų
Heavy Atom Count42
Formal Charge0
Complexity888
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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