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Antifungal agent 118

CAT: 0931-T201060-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T201060-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3055029-65-4
Target
Antifungal
Related Pathways
Microbiology/Virology
Bioactivity
Antifungalagent 118 (compound C22) inhibits the mycelial growth of V. mali by inducing oxidative damage and compromises the integrity of the cell membrane.
Smiles
O=C(OCC)C=1C=NN(C2=CC=C(Cl)C=C2)C1NS(=O)(=O)C=3C=CC=C(Cl)C3
Molecular Formula
C18H15Cl2N3O4S
Molecular Weight
440.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ethyl 1-(4-chlorophenyl)-5-[(3-chlorophenyl)sulfonylamino]pyrazole-4-carboxylate
CAS Number3055029-65-4
PubChem CID171777321
IUPAC Nameethyl 1-(4-chlorophenyl)-5-[(3-chlorophenyl)sulfonylamino]pyrazole-4-carboxylate
Molecular FormulaC18H15Cl2N3O4S
Molecular Weight440.3
XLogP4.8
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity637
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Cl)NS(=O)(=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H15Cl2N3O4S/c1-2-27-18(24)16-11-21-23(14-8-6-12(19)7-9-14)17(16)22-28(25,26)15-5-3-4-13(20)10-15/h3-11,22H,2H2,1H3
InChIKey
DXZWHHSTFOTKPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 1-(4-chlorophenyl)-5-[(3-chlorophenyl)sulfonylamino]pyrazole-4-carboxylate
CAS: 3055029-65-4
CID: 171777321
Formula: C18H15Cl2N3O4S
MW: 440.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.3
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass439.0160325
Monoisotopic Mass439.0160325
Topological Polar Surface Area98.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity637
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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