1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C15H15FN2O3S — CID 168714909

IUPAC1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCc1cc2ccccc2cn1
InChIInChI=1S/C15H15FN2O3S/c16-22(20,21)14-8-15(19)18(10-14)6-5-13-7-11-3-1-2-4-12(11)9-17-13/h1-4,7,9,14H,5-6,8,10H2
InChIKeyJOXVNQRRRLTKHQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.68
Rot. Bonds4

About 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714909) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714909
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCc1cc2ccccc2cn1
InChIInChI=1S/C15H15FN2O3S/c16-22(20,21)14-8-15(19)18(10-14)6-5-13-7-11-3-1-2-4-12(11)9-17-13/h1-4,7,9,14H,5-6,8,10H2
InChIKeyJOXVNQRRRLTKHQ-UHFFFAOYSA-N
XLogP1.68
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-1-(2-quinoxalin-2-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714947
4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one
CID 168504997
5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714925
1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714885
5-oxo-1-(2-pyrimidin-5-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714934
1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714868
5-oxo-1-(2-quinoxalin-6-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714914
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713827
5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714899
5-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-sulfonyl fluoride
CID 168715104
5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714890
1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714825

Frequently Asked Questions

What is the IUPAC name of 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714909) is 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1CCc1cc2ccccc2cn1.
What is the InChIKey of 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is JOXVNQRRRLTKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c16-22(20,21)14-8-15(19)18(10-14)6-5-13-7-11-3-1-2-4-12(11)9-17-13/h1-4,7,9,14H,5-6,8,10H2.
What are the key properties of 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 322.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).