ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C18H19NO4S — CID 7938499

IUPACethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C18H19NO4S/c1-2-23-18(20)15-9-11-16(12-10-15)24(21,22)19-13-5-7-14-6-3-4-8-17(14)19/h3-4,6,8-12H,2,5,7,13H2,1H3
InChIKeyAMPWBTRRLSWVFX-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.00
Rot. Bonds4

About ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 7938499) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID7938499
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C18H19NO4S/c1-2-23-18(20)15-9-11-16(12-10-15)24(21,22)19-13-5-7-14-6-3-4-8-17(14)19/h3-4,6,8-12H,2,5,7,13H2,1H3
InChIKeyAMPWBTRRLSWVFX-UHFFFAOYSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2122325
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3331319
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649
(3-chlorophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531667
1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531627
[2-(cyclohexylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531679
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531675
3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 71853034
[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2475156

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 7938499) is ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is AMPWBTRRLSWVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-23-18(20)15-9-11-16(12-10-15)24(21,22)19-13-5-7-14-6-3-4-8-17(14)19/h3-4,6,8-12H,2,5,7,13H2,1H3.
What are the key properties of ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 345.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 7938499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).