[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C14H19FN2O3S — CID 168676446

IUPAC[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1CCNCc1ccccc1
InChIInChI=1S/C14H19FN2O3S/c15-21(19,20)11-13-8-14(18)17(10-13)7-6-16-9-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2
InChIKeyJQBHICKIXCEXSY-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.92
Rot. Bonds7

About [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676446) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676446
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1CCNCc1ccccc1
InChIInChI=1S/C14H19FN2O3S/c15-21(19,20)11-13-8-14(18)17(10-13)7-6-16-9-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2
InChIKeyJQBHICKIXCEXSY-UHFFFAOYSA-N
XLogP0.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676444
1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691354
[1-[2-(2-hydroxypropylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674730
[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676424
[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673658
[1-[2-(benzimidazol-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676551
[1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676615
methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate
CID 168694119
[5-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676412
[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675804
[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676468
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837

Frequently Asked Questions

What is the IUPAC name of [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676446) is [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1CCNCc1ccccc1.
What is the InChIKey of [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is JQBHICKIXCEXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c15-21(19,20)11-13-8-14(18)17(10-13)7-6-16-9-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2.
What are the key properties of [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 314.38 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).