methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate

C19H18FNO5S — CID 134373693

IUPACmethyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H18FNO5S/c1-26-19(23)14-4-2-13(3-5-14)18(22)21-11-10-17(12-21)27(24,25)16-8-6-15(20)7-9-16/h2-9,17H,10-12H2,1H3
InChIKeyODGKJYWGDPLNDB-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.30
Rot. Bonds4

About methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate

methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate (PubChem CID 134373693) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate
PubChem CID134373693
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Namemethyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H18FNO5S/c1-26-19(23)14-4-2-13(3-5-14)18(22)21-11-10-17(12-21)27(24,25)16-8-6-15(20)7-9-16/h2-9,17H,10-12H2,1H3
InChIKeyODGKJYWGDPLNDB-UHFFFAOYSA-N
XLogP2.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
Methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3394424
methyl 4-[[[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoate
CID 16247598
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone
CID 118217677
4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoic acid
CID 118217680
methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate
CID 118217681
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24330836
methyl 4-(1-(4-fluorobenzyl)-4-hydroxy-5-oxo-3-tosyl-2,5-dihydro-1H-pyrrol-2-yl)benzoate
CID 44117264
Methyl 4-((thiophen-3-ylmethyl)(2,2,2-trifluoroethyl)carbamoyl)benzoate
CID 49717084
methyl 4-[[(5Z)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 53376803
methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 53376804

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate (CID 134373693) is methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is ODGKJYWGDPLNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-26-19(23)14-4-2-13(3-5-14)18(22)21-11-10-17(12-21)27(24,25)16-8-6-15(20)7-9-16/h2-9,17H,10-12H2,1H3.
What are the key properties of methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate?
methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 391.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 134373693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).