benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate

C24H20ClFN2O5S2 — CID 58957175

IUPACbenzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C24H20ClFN2O5S2/c25-22-9-7-18(34-22)11-13-35(31,32)27-20-10-12-28(23(20)29)21-8-6-17(14-19(21)26)24(30)33-15-16-4-2-1-3-5-16/h1-9,11,13-14,20,27H,10,12,15H2/b13-11+
InChIKeyHSQZKHHCMBAQIG-ACCUITESSA-N
MW535.02 g/mol
LogP4.59
Rot. Bonds8

About benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate

benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate (PubChem CID 58957175) has the molecular formula C24H20ClFN2O5S2 and a molecular weight of 535.02 g/mol. Its IUPAC name is benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
PubChem CID58957175
Molecular FormulaC24H20ClFN2O5S2
Molecular Weight535.02 g/mol
Exact Mass534.05
IUPAC Namebenzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C24H20ClFN2O5S2/c25-22-9-7-18(34-22)11-13-35(31,32)27-20-10-12-28(23(20)29)21-8-6-17(14-19(21)26)24(30)33-15-16-4-2-1-3-5-16/h1-9,11,13-14,20,27H,10,12,15H2/b13-11+
InChIKeyHSQZKHHCMBAQIG-ACCUITESSA-N
XLogP4.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.02
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate?
The IUPAC name of benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate (CID 58957175) is benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate.
What is the SMILES notation for benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate?
The canonical SMILES for benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate is O=C(OCc1ccccc1)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate?
The InChIKey is HSQZKHHCMBAQIG-ACCUITESSA-N. The full InChI is InChI=1S/C24H20ClFN2O5S2/c25-22-9-7-18(34-22)11-13-35(31,32)27-20-10-12-28(23(20)29)21-8-6-17(14-19(21)26)24(30)33-15-16-4-2-1-3-5-16/h1-9,11,13-14,20,27H,10,12,15H2/b13-11+.
What are the key properties of benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate?
benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate has a molecular weight of 535.02 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 58957175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).