3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid

C19H19NO6S — CID 71853034

IUPAC3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
SMILESCCOC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H19NO6S/c1-2-26-19(23)15-8-9-17-13(11-15)6-4-10-20(17)27(24,25)16-7-3-5-14(12-16)18(21)22/h3,5,7-9,11-12H,2,4,6,10H2,1H3,(H,21,22)
InChIKeyZBLBDYIXPHJXCX-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.70
Rot. Bonds5

About 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid

3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid (PubChem CID 71853034) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
PubChem CID71853034
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
SMILESCCOC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H19NO6S/c1-2-26-19(23)15-8-9-17-13(11-15)6-4-10-20(17)27(24,25)16-7-3-5-14(12-16)18(21)22/h3,5,7-9,11-12H,2,4,6,10H2,1H3,(H,21,22)
InChIKeyZBLBDYIXPHJXCX-UHFFFAOYSA-N
XLogP2.70
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
ethyl 4-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2426968
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55314509
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2642182
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3955976
ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23793832
1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 56556573
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
1-thiophen-3-ylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 146124471
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid (CID 71853034) is 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid is CCOC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid?
The InChIKey is ZBLBDYIXPHJXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-2-26-19(23)15-8-9-17-13(11-15)6-4-10-20(17)27(24,25)16-7-3-5-14(12-16)18(21)22/h3,5,7-9,11-12H,2,4,6,10H2,1H3,(H,21,22).
What are the key properties of 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid?
3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71853034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).