2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one

C16H22FNO3S — CID 145184231

IUPAC2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO3S/c1-3-12(4-2)16(19)18-10-9-15(11-18)22(20,21)14-7-5-13(17)6-8-14/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyHKOQFTPKEMDKCU-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.64
Rot. Bonds5

About 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one

2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one (PubChem CID 145184231) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
PubChem CID145184231
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO3S/c1-3-12(4-2)16(19)18-10-9-15(11-18)22(20,21)14-7-5-13(17)6-8-14/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyHKOQFTPKEMDKCU-UHFFFAOYSA-N
XLogP2.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-N-propylcyclopent-3-ene-1-carboxamide
CID 24816510
[1-(Benzenesulfonyl)cyclopent-3-en-1-yl]-piperidin-1-ylmethanone
CID 24816513
2-Pyrrolidinone, 5-(1-(methylethyl)thio)-1-(phenylsulfonyl)-
CID 3078172
1-{[(4-Methylphenyl)sulfonyl]acetyl}pyrrolidine
CID 975432
[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 801544
[1-(2-Fluorophenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 2565391
(1,1-Dioxothiolan-3-yl)-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]methanone
CID 56816036
1-[3-(3-Fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 56826943
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 57393121
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-(4-fluorophenyl)pyrrolidine
CID 70716828
3-methyl-1-(2-phenylsulfanylacetyl)-N-propylsulfonylpyrrolidine-3-carboxamide
CID 49778760

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one (CID 145184231) is 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one?
The InChIKey is HKOQFTPKEMDKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-3-12(4-2)16(19)18-10-9-15(11-18)22(20,21)14-7-5-13(17)6-8-14/h5-8,12,15H,3-4,9-11H2,1-2H3.
What are the key properties of 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one?
2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one has a molecular weight of 327.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 145184231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).