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FMF-04-159-2 10mg

CAT: 0628-A18911-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A18911-10Size:10 mg
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CAS Number
2364489-81-4

Chemical Information

(E)-N-(1-((3-(4-(Dimethylamino)but-2-enamido)phenyl)sulfonyl)piperidin-4-yl)-4-(2,4,6-trichlorobenzamido)-1H-pyrazole-3-carboxamide
CAS Number2364489-81-4
PubChem CID138454780
IUPAC NameN-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
Molecular FormulaC28H30Cl3N7O5S
Molecular Weight683.0
XLogP4
Topological Polar Surface Area165
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1140
SMILES
CN(C)C/C=C/C(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCC(CC2)NC(=O)C3=C(C=NN3)NC(=O)C4=C(C=C(C=C4Cl)Cl)Cl
InChI
InChI=1S/C28H30Cl3N7O5S/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)/b7-4+
InChIKey
HZPYSAHDRSBARR-QPJJXVBHSA-N
Chemical Structure
2D Structure
2D structure of (E)-N-(1-((3-(4-(Dimethylamino)but-2-enamido)phenyl)sulfonyl)piperidin-4-yl)-4-(2,4,6-trichlorobenzamido)-1H-pyrazole-3-carboxamide
CAS: 2364489-81-4
CID: 138454780
Formula: C28H30Cl3N7O5S
MW: 683.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight683.0
XLogP34
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass681.109471
Monoisotopic Mass681.109471
Topological Polar Surface Area165 Ų
Heavy Atom Count44
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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