(5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate

C20H17ClN2O4S — CID 8716504

IUPAC(5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(Cl)c2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H17ClN2O4S/c21-17-8-9-18(19-16(17)7-4-10-22-19)27-20(24)14-5-3-6-15(13-14)28(25,26)23-11-1-2-12-23/h3-10,13H,1-2,11-12H2
InChIKeyJGFHFJZCGGVGRP-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.89
Rot. Bonds4

About (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate

(5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 8716504) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID8716504
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name(5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(Cl)c2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H17ClN2O4S/c21-17-8-9-18(19-16(17)7-4-10-22-19)27-20(24)14-5-3-6-15(13-14)28(25,26)23-11-1-2-12-23/h3-10,13H,1-2,11-12H2
InChIKeyJGFHFJZCGGVGRP-UHFFFAOYSA-N
XLogP3.89
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloroquinolin-8-yl)oxy-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55448274
(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate
CID 4741373
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 134062109
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510932
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
N-(3-hydroxy-2-pyridinyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24688048
(5-chloroquinolin-8-yl) thiadiazole-4-carboxylate
CID 13281667

Frequently Asked Questions

What is the IUPAC name of (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate (CID 8716504) is (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1ccc(Cl)c2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is JGFHFJZCGGVGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c21-17-8-9-18(19-16(17)7-4-10-22-19)27-20(24)14-5-3-6-15(13-14)28(25,26)23-11-1-2-12-23/h3-10,13H,1-2,11-12H2.
What are the key properties of (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
(5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 416.89 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 8716504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).