7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

C20H19N3O4S — CID 5492386

IUPAC7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=c1[nH]c2cc3cc(OCCCCS(=O)(=O)c4ccccc4)ccc3nc2[nH]1
InChIInChI=1S/C20H19N3O4S/c24-20-22-18-13-14-12-15(8-9-17(14)21-19(18)23-20)27-10-4-5-11-28(25,26)16-6-2-1-3-7-16/h1-3,6-9,12-13H,4-5,10-11H2,(H2,21,22,23,24)
InChIKeyPSFRCKHLCWZSJR-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.04
Rot. Bonds7

About 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 5492386) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID5492386
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=c1[nH]c2cc3cc(OCCCCS(=O)(=O)c4ccccc4)ccc3nc2[nH]1
InChIInChI=1S/C20H19N3O4S/c24-20-22-18-13-14-12-15(8-9-17(14)21-19(18)23-20)27-10-4-5-11-28(25,26)16-6-2-1-3-7-16/h1-3,6-9,12-13H,4-5,10-11H2,(H2,21,22,23,24)
InChIKeyPSFRCKHLCWZSJR-UHFFFAOYSA-N
XLogP3.04
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
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 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 5492386) is 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.
What is the SMILES notation for 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is O=c1[nH]c2cc3cc(OCCCCS(=O)(=O)c4ccccc4)ccc3nc2[nH]1.
What is the InChIKey of 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is PSFRCKHLCWZSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-20-22-18-13-14-12-15(8-9-17(14)21-19(18)23-20)27-10-4-5-11-28(25,26)16-6-2-1-3-7-16/h1-3,6-9,12-13H,4-5,10-11H2,(H2,21,22,23,24).
What are the key properties of 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one has a molecular weight of 397.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(benzenesulfonyl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 5492386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).