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AES-135

CAT: 0926-LUD65961-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-LUD65961-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2361659-61-0
Smiles
CC (C) (C) C1=CC=C (C=C1) CN (C2=CC=C (C=C2) C (=O) NO) C (=O) CN (CC3=C (C (=C (C (=C3F) F) F) F) F) S (=O) (=O) C4=CC=C (C=C4) F
Molecular Formula
C33H29F6N3O5S
Molecular Weight
693.7 g/mol
Controlled
No

Chemical Information

4-((4-tert-butylphenyl)methyl-(2-((4-fluorophenyl)sulfonyl-((2,3,4,5,6-pentafluorophenyl)methyl)amino)acetyl)amino)-N-hydroxybenzamide
CAS Number2361659-61-0
PubChem CID137628685
IUPAC Name4-[(4-tert-butylphenyl)methyl-[2-[(4-fluorophenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide
Molecular FormulaC33H29F6N3O5S
Molecular Weight693.7
XLogP6.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count48
Formal Charge0
Complexity1170
SMILES
CC(C)(C)C1=CC=C(C=C1)CN(C2=CC=C(C=C2)C(=O)NO)C(=O)CN(CC3=C(C(=C(C(=C3F)F)F)F)F)S(=O)(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C33H29F6N3O5S/c1-33(2,3)21-8-4-19(5-9-21)16-42(23-12-6-20(7-13-23)32(44)40-45)26(43)18-41(48(46,47)24-14-10-22(34)11-15-24)17-25-27(35)29(37)31(39)30(38)28(25)36/h4-15,45H,16-18H2,1-3H3,(H,40,44)
InChIKey
LTRKEOBJRDKIHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((4-tert-butylphenyl)methyl-(2-((4-fluorophenyl)sulfonyl-((2,3,4,5,6-pentafluorophenyl)methyl)amino)acetyl)amino)-N-hydroxybenzamide
CAS: 2361659-61-0
CID: 137628685
Formula: C33H29F6N3O5S
MW: 693.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.7
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass693.17321118
Monoisotopic Mass693.17321118
Topological Polar Surface Area115 Ų
Heavy Atom Count48
Formal Charge0
Complexity1170
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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