[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C22H23NO5S — CID 8663385

IUPAC[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C22H23NO5S/c24-20-12-3-4-13-21(20)28-22(25)17-8-5-10-18(15-17)29(26,27)23-14-6-9-16-7-1-2-11-19(16)23/h1-2,5,7-8,10-11,15,21H,3-4,6,9,12-14H2/t21-/m1/s1
InChIKeyTXVHLAVRSGADON-OAQYLSRUSA-N
MW413.50 g/mol
LogP3.50
Rot. Bonds4

About [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 8663385) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID8663385
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C22H23NO5S/c24-20-12-3-4-13-21(20)28-22(25)17-8-5-10-18(15-17)29(26,27)23-14-6-9-16-7-1-2-11-19(16)23/h1-2,5,7-8,10-11,15,21H,3-4,6,9,12-14H2/t21-/m1/s1
InChIKeyTXVHLAVRSGADON-OAQYLSRUSA-N
XLogP3.50
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 39963933
(2-oxooxolan-3-yl) 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3961029
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 24981846
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55314509
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
N-cyclopentyl-3-(2,3-dihydroindol-1-ylsulfonyl)-N-propan-2-ylbenzamide
CID 56517187
3-pyridin-3-ylpropyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55333601
(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2407728
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate
CID 2380279
(2-oxocycloheptyl) benzoate
CID 12723134

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 8663385) is [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(O[C@@H]1CCCCC1=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is TXVHLAVRSGADON-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23NO5S/c24-20-12-3-4-13-21(20)28-22(25)17-8-5-10-18(15-17)29(26,27)23-14-6-9-16-7-1-2-11-19(16)23/h1-2,5,7-8,10-11,15,21H,3-4,6,9,12-14H2/t21-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 413.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 8663385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).