methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate

C22H25FN2O5S — CID 86819318

IUPACmethyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)NC(C)(CC(=O)OC)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-4-24-31(28,29)19-12-5-16(6-13-19)7-14-20(26)25-22(2,15-21(27)30-3)17-8-10-18(23)11-9-17/h5-14,24H,4,15H2,1-3H3,(H,25,26)/b14-7+
InChIKeyQDUXJVBLXZWRFZ-VGOFMYFVSA-N
MW448.52 g/mol
LogP2.73
Rot. Bonds9

About methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate

methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate (PubChem CID 86819318) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate
PubChem CID86819318
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Namemethyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)NC(C)(CC(=O)OC)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-4-24-31(28,29)19-12-5-16(6-13-19)7-14-20(26)25-22(2,15-21(27)30-3)17-8-10-18(23)11-9-17/h5-14,24H,4,15H2,1-3H3,(H,25,26)/b14-7+
InChIKeyQDUXJVBLXZWRFZ-VGOFMYFVSA-N
XLogP2.73
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate?
The IUPAC name of methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate (CID 86819318) is methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate.
What is the SMILES notation for methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate?
The canonical SMILES for methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate is CCNS(=O)(=O)c1ccc(/C=C/C(=O)NC(C)(CC(=O)OC)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate?
The InChIKey is QDUXJVBLXZWRFZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-4-24-31(28,29)19-12-5-16(6-13-19)7-14-20(26)25-22(2,15-21(27)30-3)17-8-10-18(23)11-9-17/h5-14,24H,4,15H2,1-3H3,(H,25,26)/b14-7+.
What are the key properties of methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate?
methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate has a molecular weight of 448.52 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]-3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 86819318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).