1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride

C13H11ClN2O3S — CID 168712977

IUPAC1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1nccc2ccccc12
InChIInChI=1S/C13H11ClN2O3S/c14-20(18,19)10-7-12(17)16(8-10)13-11-4-2-1-3-9(11)5-6-15-13/h1-6,10H,7-8H2
InChIKeyPSPBCSWRGGYHOS-UHFFFAOYSA-N
MW310.76 g/mol
LogP1.91
Rot. Bonds2

About 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride

1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712977) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712977
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1nccc2ccccc12
InChIInChI=1S/C13H11ClN2O3S/c14-20(18,19)10-7-12(17)16(8-10)13-11-4-2-1-3-9(11)5-6-15-13/h1-6,10H,7-8H2
InChIKeyPSPBCSWRGGYHOS-UHFFFAOYSA-N
XLogP1.91
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,7-naphthyridin-8-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712978
1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711290
5-oxo-1-(quinolin-4-ylmethyl)pyrrolidine-3-sulfonyl chloride
CID 168712231
5-oxo-1-(1,10-phenanthrolin-5-yl)pyrrolidine-3-sulfonyl chloride
CID 168712719
5-oxo-1-pyrimidin-2-ylpyrrolidine-3-sulfonyl chloride
CID 168712980
1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712631
1-(2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712878
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712717
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712000
1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712947
1-(2-cyano-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712748
5-oxo-1-(6-phenyl-3-pyridinyl)pyrrolidine-3-sulfonyl chloride
CID 168712493

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712977) is 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1nccc2ccccc12.
What is the InChIKey of 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is PSPBCSWRGGYHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-20(18,19)10-7-12(17)16(8-10)13-11-4-2-1-3-9(11)5-6-15-13/h1-6,10H,7-8H2.
What are the key properties of 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride?
1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 310.76 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).