(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate

C20H20N2O5S — CID 18275651

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C1CCc2cc(OC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)ccc2N1
InChIInChI=1S/C20H20N2O5S/c23-19-9-6-14-12-16(7-8-18(14)21-19)27-20(24)15-4-3-5-17(13-15)28(25,26)22-10-1-2-11-22/h3-5,7-8,12-13H,1-2,6,9-11H2,(H,21,23)
InChIKeyHAPXEPRAUHJWQO-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.58
Rot. Bonds4

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 18275651) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID18275651
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C1CCc2cc(OC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)ccc2N1
InChIInChI=1S/C20H20N2O5S/c23-19-9-6-14-12-16(7-8-18(14)21-19)27-20(24)15-4-3-5-17(13-15)28(25,26)22-10-1-2-11-22/h3-5,7-8,12-13H,1-2,6,9-11H2,(H,21,23)
InChIKeyHAPXEPRAUHJWQO-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 55535426
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylsulfonylbenzoate
CID 18266738
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
2-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 31009334
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
6-(4-benzoylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 55488624
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 31239886
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate (CID 18275651) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate is O=C1CCc2cc(OC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)ccc2N1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HAPXEPRAUHJWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c23-19-9-6-14-12-16(7-8-18(14)21-19)27-20(24)15-4-3-5-17(13-15)28(25,26)22-10-1-2-11-22/h3-5,7-8,12-13H,1-2,6,9-11H2,(H,21,23).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 400.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 18275651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).