[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone

C18H18FNO3S — CID 110357734

IUPAC[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c19-16-10-8-14(9-11-16)13-24(22,23)20-12-4-7-17(20)18(21)15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2
InChIKeyLSZWGDDDRUFZKS-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.00
Rot. Bonds5

About [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone

[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone (PubChem CID 110357734) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
PubChem CID110357734
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c19-16-10-8-14(9-11-16)13-24(22,23)20-12-4-7-17(20)18(21)15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2
InChIKeyLSZWGDDDRUFZKS-UHFFFAOYSA-N
XLogP3.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
[1-[2-(4-fluorophenoxy)ethylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
CID 110356428
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 55529221
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
(1-benzylsulfonylpiperidin-3-yl)-(4-fluorophenyl)methanone
CID 110394840
phenyl-[(2S)-1-piperidin-1-ylsulfonylpyrrolidin-2-yl]methanone
CID 126824892
(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069646
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069693
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 110394846
3-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 47019510

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone?
The IUPAC name of [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone (CID 110357734) is [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone?
The canonical SMILES for [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone is O=C(c1ccccc1)C1CCCN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone?
The InChIKey is LSZWGDDDRUFZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-16-10-8-14(9-11-16)13-24(22,23)20-12-4-7-17(20)18(21)15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2.
What are the key properties of [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone?
[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone has a molecular weight of 347.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone is sourced from PubChem (CID 110357734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).