[2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C20H21N3O4S — CID 2220790

IUPAC[2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)o1
InChIInChI=1S/C20H21N3O4S/c1-14-7-8-19(27-14)18-13-16(15-5-3-4-6-17(15)21-18)20(24)22-9-11-23(12-10-22)28(2,25)26/h3-8,13H,9-12H2,1-2H3
InChIKeyPVVOFPOWWYAHIN-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.52
Rot. Bonds3

About [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 2220790) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID2220790
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)o1
InChIInChI=1S/C20H21N3O4S/c1-14-7-8-19(27-14)18-13-16(15-5-3-4-6-17(15)21-18)20(24)22-9-11-23(12-10-22)28(2,25)26/h3-8,13H,9-12H2,1-2H3
InChIKeyPVVOFPOWWYAHIN-UHFFFAOYSA-N
XLogP2.52
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 2220790) is [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)o1.
What is the InChIKey of [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is PVVOFPOWWYAHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-7-8-19(27-14)18-13-16(15-5-3-4-6-17(15)21-18)20(24)22-9-11-23(12-10-22)28(2,25)26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 399.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylfuran-2-yl)quinolin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 2220790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).