3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine

C17H18FNO4S2 — CID 71805609

IUPAC3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine
SMILESO=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C17H18FNO4S2/c18-15-6-4-5-14(11-15)13-24(20,21)19-10-9-17(12-19)25(22,23)16-7-2-1-3-8-16/h1-8,11,17H,9-10,12-13H2
InChIKeyNAUZKRVBEGELQK-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.20
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine

3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine (PubChem CID 71805609) has the molecular formula C17H18FNO4S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine
PubChem CID71805609
Molecular FormulaC17H18FNO4S2
Molecular Weight383.47 g/mol
Exact Mass383.07
IUPAC Name3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine
SMILESO=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C17H18FNO4S2/c18-15-6-4-5-14(11-15)13-24(20,21)19-10-9-17(12-19)25(22,23)16-7-2-1-3-8-16/h1-8,11,17H,9-10,12-13H2
InChIKeyNAUZKRVBEGELQK-UHFFFAOYSA-N
XLogP2.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961
3-(4-chlorophenyl)sulfonyl-1-[(3,5-difluorophenyl)methylsulfonyl]pyrrolidine
CID 90587931
[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methanamine
CID 119971950
2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
CID 121178833
(3R)-3-(benzenesulfonyl)-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 97354919
1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
1-[(3-fluorophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56586816
3-(4-chlorophenyl)sulfonyl-1-[(3,5-difluorophenyl)methylsulfonyl]azetidine
CID 90595225
[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766211

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine (CID 71805609) is 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine is O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine?
The InChIKey is NAUZKRVBEGELQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S2/c18-15-6-4-5-14(11-15)13-24(20,21)19-10-9-17(12-19)25(22,23)16-7-2-1-3-8-16/h1-8,11,17H,9-10,12-13H2.
What are the key properties of 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine?
3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine has a molecular weight of 383.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine is sourced from PubChem (CID 71805609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).