quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one

C22H20N2O4S — CID 88758041

IUPACquinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
SMILESO=c1ccc2cc(OCCCC=S(=O)=O)ccc2[nH]1.c1ccc2ncccc2c1
InChIInChI=1S/C13H13NO4S.C9H7N/c15-13-6-3-10-9-11(4-5-12(10)14-13)18-7-1-2-8-19(16)17;1-2-6-9-8(4-1)5-3-7-10-9/h3-6,8-9H,1-2,7H2,(H,14,15);1-7H
InChIKeyNDFJVZJYHMFBAN-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.60
Rot. Bonds5

About quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one

quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one (PubChem CID 88758041) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Namequinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
PubChem CID88758041
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namequinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
SMILESO=c1ccc2cc(OCCCC=S(=O)=O)ccc2[nH]1.c1ccc2ncccc2c1
InChIInChI=1S/C13H13NO4S.C9H7N/c15-13-6-3-10-9-11(4-5-12(10)14-13)18-7-1-2-8-19(16)17;1-2-6-9-8(4-1)5-3-7-10-9/h3-6,8-9H,1-2,7H2,(H,14,15);1-7H
InChIKeyNDFJVZJYHMFBAN-UHFFFAOYSA-N
XLogP3.60
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
CID 88753238
1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one
CID 88706822
6-(4-pyridin-2-ylsulfonylbutoxy)-1H-quinolin-2-one
CID 22901634
4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one
CID 88752570
6-(2-chloroethoxy)-1H-quinolin-2-one
CID 20540025
2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one
CID 88706942
3-quinolin-7-yloxypropanal
CID 107314214
6-quinolin-7-yloxyhexan-1-ol
CID 107705479
6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one
CID 20539981
6-[3-(1-methyltetrazol-5-yl)propoxy]-1H-quinolin-2-one
CID 23454092
quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753668
6-tridecoxyquinoline
CID 174908858

Frequently Asked Questions

What is the IUPAC name of quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The IUPAC name of quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one (CID 88758041) is quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one.
What is the SMILES notation for quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The canonical SMILES for quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one is O=c1ccc2cc(OCCCC=S(=O)=O)ccc2[nH]1.c1ccc2ncccc2c1.
What is the InChIKey of quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The InChIKey is NDFJVZJYHMFBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S.C9H7N/c15-13-6-3-10-9-11(4-5-12(10)14-13)18-7-1-2-8-19(16)17;1-2-6-9-8(4-1)5-3-7-10-9/h3-6,8-9H,1-2,7H2,(H,14,15);1-7H.
What are the key properties of quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one is sourced from PubChem (CID 88758041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).