(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate

C16H15NO4S — CID 18148740

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C16H15NO4S/c1-11-2-6-14(7-3-11)22(19,20)21-13-5-8-15-12(10-13)4-9-16(18)17-15/h2-3,5-8,10H,4,9H2,1H3,(H,17,18)
InChIKeyDLOSHWZUGCWLEY-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.65
Rot. Bonds3

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate (PubChem CID 18148740) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
PubChem CID18148740
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C16H15NO4S/c1-11-2-6-14(7-3-11)22(19,20)21-13-5-8-15-12(10-13)4-9-16(18)17-15/h2-3,5-8,10H,4,9H2,1H3,(H,17,18)
InChIKeyDLOSHWZUGCWLEY-UHFFFAOYSA-N
XLogP2.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate
CID 31112479
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate
CID 131868830
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate
CID 18148741
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
CID 46633610
N-(4-methoxyphenyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3239722
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 18226763
6-amino-7-(4-methylphenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 43455675
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-chloropropanoate
CID 57243759
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 70558157
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate (CID 18148740) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate?
The InChIKey is DLOSHWZUGCWLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11-2-6-14(7-3-11)22(19,20)21-13-5-8-15-12(10-13)4-9-16(18)17-15/h2-3,5-8,10H,4,9H2,1H3,(H,17,18).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate has a molecular weight of 317.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 18148740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).