methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate

C28H24ClF3N4O6S — CID 24865840

IUPACmethyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate
SMILESCOC(=O)/C=C/COc1ccc(C2=NN(/C(N)=N/S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2(O)c2ccccc2)cc1
InChIInChI=1S/C28H24ClF3N4O6S/c1-41-24(37)8-5-15-42-20-11-9-18(10-12-20)25-27(38,19-6-3-2-4-7-19)17-36(34-25)26(33)35-43(39,40)21-13-14-23(29)22(16-21)28(30,31)32/h2-14,16,38H,15,17H2,1H3,(H2,33,35)/b8-5+
InChIKeyHUOGQTQSRPQRBX-VMPITWQZSA-N
MW637.04 g/mol
LogP4.08
Rot. Bonds8

About methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate

methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate (PubChem CID 24865840) has the molecular formula C28H24ClF3N4O6S and a molecular weight of 637.04 g/mol. Its IUPAC name is methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate
PubChem CID24865840
Molecular FormulaC28H24ClF3N4O6S
Molecular Weight637.04 g/mol
Exact Mass636.11
IUPAC Namemethyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate
SMILESCOC(=O)/C=C/COc1ccc(C2=NN(/C(N)=N/S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2(O)c2ccccc2)cc1
InChIInChI=1S/C28H24ClF3N4O6S/c1-41-24(37)8-5-15-42-20-11-9-18(10-12-20)25-27(38,19-6-3-2-4-7-19)17-36(34-25)26(33)35-43(39,40)21-13-14-23(29)22(16-21)28(30,31)32/h2-14,16,38H,15,17H2,1H3,(H2,33,35)/b8-5+
InChIKeyHUOGQTQSRPQRBX-VMPITWQZSA-N
XLogP4.08
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.04
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate?
The IUPAC name of methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate (CID 24865840) is methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate?
The canonical SMILES for methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate is COC(=O)/C=C/COc1ccc(C2=NN(/C(N)=N/S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2(O)c2ccccc2)cc1.
What is the InChIKey of methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate?
The InChIKey is HUOGQTQSRPQRBX-VMPITWQZSA-N. The full InChI is InChI=1S/C28H24ClF3N4O6S/c1-41-24(37)8-5-15-42-20-11-9-18(10-12-20)25-27(38,19-6-3-2-4-7-19)17-36(34-25)26(33)35-43(39,40)21-13-14-23(29)22(16-21)28(30,31)32/h2-14,16,38H,15,17H2,1H3,(H2,33,35)/b8-5+.
What are the key properties of methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate?
methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate has a molecular weight of 637.04 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate is sourced from PubChem (CID 24865840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).