dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate

C21H23FN2O6S — CID 52522833

IUPACdimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H23FN2O6S/c1-29-20(25)15-9-16(21(26)30-2)11-19(10-15)31(27,28)23-12-14-7-8-24(13-14)18-5-3-17(22)4-6-18/h3-6,9-11,14,23H,7-8,12-13H2,1-2H3/t14-/m0/s1
InChIKeyXTEPITYNOYKUEP-AWEZNQCLSA-N
MW450.49 g/mol
LogP2.20
Rot. Bonds7

About dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 52522833) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
PubChem CID52522833
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Namedimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H23FN2O6S/c1-29-20(25)15-9-16(21(26)30-2)11-19(10-15)31(27,28)23-12-14-7-8-24(13-14)18-5-3-17(22)4-6-18/h3-6,9-11,14,23H,7-8,12-13H2,1-2H3/t14-/m0/s1
InChIKeyXTEPITYNOYKUEP-AWEZNQCLSA-N
XLogP2.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522834
4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 52909919
4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640429
4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110413676
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide
CID 126785616
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110414099
4-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640330
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
1-(4-chlorophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110640715

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate (CID 52522833) is dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)c1.
What is the InChIKey of dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is XTEPITYNOYKUEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN2O6S/c1-29-20(25)15-9-16(21(26)30-2)11-19(10-15)31(27,28)23-12-14-7-8-24(13-14)18-5-3-17(22)4-6-18/h3-6,9-11,14,23H,7-8,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 450.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 52522833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).