[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide

C15H19FN2O4S — CID 125163683

IUPAC[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1CCN(C(=O)CCC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H19FN2O4S/c16-13-3-1-12(2-4-13)14(19)5-6-15(20)18-8-7-11(9-18)10-23(17,21)22/h1-4,11H,5-10H2,(H2,17,21,22)/t11-/m0/s1
InChIKeyRDBIWMWVWIVHME-NSHDSACASA-N
MW342.39 g/mol
LogP0.93
Rot. Bonds6

About [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide

[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 125163683) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID125163683
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1CCN(C(=O)CCC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H19FN2O4S/c16-13-3-1-12(2-4-13)14(19)5-6-15(20)18-8-7-11(9-18)10-23(17,21)22/h1-4,11H,5-10H2,(H2,17,21,22)/t11-/m0/s1
InChIKeyRDBIWMWVWIVHME-NSHDSACASA-N
XLogP0.93
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(4-fluorophenyl)methyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126425242
1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49064717
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione
CID 119411621
[1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118795576
[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 124847487
1-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)butane-1,4-dione
CID 110310053
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 70717810
[1-(3,4-dichlorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 118779062
[1-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 146039511
[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 126451013
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 120655919
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 91764252

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide (CID 125163683) is [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)C[C@H]1CCN(C(=O)CCC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is RDBIWMWVWIVHME-NSHDSACASA-N. The full InChI is InChI=1S/C15H19FN2O4S/c16-13-3-1-12(2-4-13)14(19)5-6-15(20)18-8-7-11(9-18)10-23(17,21)22/h1-4,11H,5-10H2,(H2,17,21,22)/t11-/m0/s1.
What are the key properties of [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide?
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 342.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 125163683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).