4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one

C23H22N2O4S — CID 20540120

IUPAC4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2ccc(OCCCCS(=O)(=O)c3ccc4ccccc4n3)cc12
InChIInChI=1S/C23H22N2O4S/c1-16-14-22(26)24-21-10-9-18(15-19(16)21)29-12-4-5-13-30(27,28)23-11-8-17-6-2-3-7-20(17)25-23/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,24,26)
InChIKeyANCYOBKAUGQIDQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.02
Rot. Bonds7

About 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one

4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one (PubChem CID 20540120) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one
PubChem CID20540120
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2ccc(OCCCCS(=O)(=O)c3ccc4ccccc4n3)cc12
InChIInChI=1S/C23H22N2O4S/c1-16-14-22(26)24-21-10-9-18(15-19(16)21)29-12-4-5-13-30(27,28)23-11-8-17-6-2-3-7-20(17)25-23/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,24,26)
InChIKeyANCYOBKAUGQIDQ-UHFFFAOYSA-N
XLogP4.02
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one?
The IUPAC name of 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one (CID 20540120) is 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one.
What is the SMILES notation for 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one?
The canonical SMILES for 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one is Cc1cc(=O)[nH]c2ccc(OCCCCS(=O)(=O)c3ccc4ccccc4n3)cc12.
What is the InChIKey of 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one?
The InChIKey is ANCYOBKAUGQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-16-14-22(26)24-21-10-9-18(15-19(16)21)29-12-4-5-13-30(27,28)23-11-8-17-6-2-3-7-20(17)25-23/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,24,26).
What are the key properties of 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one?
4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one has a molecular weight of 422.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one is sourced from PubChem (CID 20540120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).