[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate

C19H18ClNO5S — CID 40734538

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C19H18ClNO5S/c1-27(24,25)21-10-2-3-14-11-15(6-9-17(14)21)18(22)12-26-19(23)13-4-7-16(20)8-5-13/h4-9,11H,2-3,10,12H2,1H3
InChIKeySOLCHTSDOJYPPB-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.09
Rot. Bonds5

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 40734538) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
PubChem CID40734538
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C19H18ClNO5S/c1-27(24,25)21-10-2-3-14-11-15(6-9-17(14)21)18(22)12-26-19(23)13-4-7-16(20)8-5-13/h4-9,11H,2-3,10,12H2,1H3
InChIKeySOLCHTSDOJYPPB-UHFFFAOYSA-N
XLogP3.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 8-fluoroquinoline-3-carboxylate
CID 167881291
(2-oxo-2-thiophen-2-ylethyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061374
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 29389236
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 31661676
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] oxane-4-carboxylate
CID 55375047
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 47015566
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 40756316
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 39811645
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46811217
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061437

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate (CID 40734538) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate is CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is SOLCHTSDOJYPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-27(24,25)21-10-2-3-14-11-15(6-9-17(14)21)18(22)12-26-19(23)13-4-7-16(20)8-5-13/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 407.88 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 40734538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).