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

C22H23NO5S — CID 2404125

IUPAC[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C22H23NO5S/c24-20-9-3-4-10-21(20)28-22(25)17-11-13-18(14-12-17)29(26,27)23-15-5-7-16-6-1-2-8-19(16)23/h1-2,6,8,11-14,21H,3-5,7,9-10,15H2/t21-/m1/s1
InChIKeyHEYPVAQFSNXSED-OAQYLSRUSA-N
MW413.50 g/mol
LogP3.50
Rot. Bonds4

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

[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 2404125) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID2404125
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C22H23NO5S/c24-20-9-3-4-10-21(20)28-22(25)17-11-13-18(14-12-17)29(26,27)23-15-5-7-16-6-1-2-8-19(16)23/h1-2,6,8,11-14,21H,3-5,7,9-10,15H2/t21-/m1/s1
InChIKeyHEYPVAQFSNXSED-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] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8663385
(2-oxooxolan-3-yl) 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3961029
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4655934
[2-(cyclohexylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531679
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649
[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 39959602
1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531627
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2475156

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 2404125) is [(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(O[C@@H]1CCCCC1=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is HEYPVAQFSNXSED-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23NO5S/c24-20-9-3-4-10-21(20)28-22(25)17-11-13-18(14-12-17)29(26,27)23-15-5-7-16-6-1-2-8-19(16)23/h1-2,6,8,11-14,21H,3-5,7,9-10,15H2/t21-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
[(1R)-2-oxocyclohexyl] 4-(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] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2404125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).