methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate

C26H25FN2O6S — CID 90620167

IUPACmethyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H25FN2O6S/c1-17-6-5-7-21(14-17)36(32,33)28-19-12-10-18(11-13-19)25(30)29-16-20(15-23(29)26(31)34-2)35-24-9-4-3-8-22(24)27/h3-14,20,23,28H,15-16H2,1-2H3
InChIKeyYGUAAXLPIPTLNH-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.77
Rot. Bonds7

About methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 90620167) has the molecular formula C26H25FN2O6S and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate
PubChem CID90620167
Molecular FormulaC26H25FN2O6S
Molecular Weight512.56 g/mol
Exact Mass512.14
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H25FN2O6S/c1-17-6-5-7-21(14-17)36(32,33)28-19-12-10-18(11-13-19)25(30)29-16-20(15-23(29)26(31)34-2)35-24-9-4-3-8-22(24)27/h3-14,20,23,28H,15-16H2,1-2H3
InChIKeyYGUAAXLPIPTLNH-UHFFFAOYSA-N
XLogP3.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-fluorophenoxy)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 90620084
methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620295
methyl 4-(2-fluorophenoxy)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylate
CID 90620312
methyl 1-(3-chlorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620290
methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 90620477
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl 4-(2-fluorophenoxy)-1-(3-phenylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 90620484
methyl 1-(4-acetamidophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620428
methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate
CID 90620425
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620311
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
CID 90620343

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate (CID 90620167) is methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is YGUAAXLPIPTLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O6S/c1-17-6-5-7-21(14-17)36(32,33)28-19-12-10-18(11-13-19)25(30)29-16-20(15-23(29)26(31)34-2)35-24-9-4-3-8-22(24)27/h3-14,20,23,28H,15-16H2,1-2H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).