quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate

C20H18N2O4S — CID 1117960

IUPACquinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H18N2O4S/c23-20(26-18-10-4-6-15-8-5-11-21-19(15)18)16-7-3-9-17(14-16)27(24,25)22-12-1-2-13-22/h3-11,14H,1-2,12-13H2
InChIKeyPOYHLPSNMADJRA-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.24
Rot. Bonds4

About quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate

quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 1117960) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namequinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID1117960
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namequinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H18N2O4S/c23-20(26-18-10-4-6-15-8-5-11-21-19(15)18)16-7-3-9-17(14-16)27(24,25)22-12-1-2-13-22/h3-11,14H,1-2,12-13H2
InChIKeyPOYHLPSNMADJRA-UHFFFAOYSA-N
XLogP3.24
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 1117960) is quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is POYHLPSNMADJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-20(26-18-10-4-6-15-8-5-11-21-19(15)18)16-7-3-9-17(14-16)27(24,25)22-12-1-2-13-22/h3-11,14H,1-2,12-13H2.
What are the key properties of quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate?
quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 382.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1117960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).