(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate

C19H19NO6S — CID 8777341

IUPAC(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1
InChIInChI=1S/C19H19NO6S/c1-25-18(21)13-5-8-16(9-6-13)26-19(22)15-7-10-17-14(12-15)4-3-11-20(17)27(2,23)24/h5-10,12H,3-4,11H2,1-2H3
InChIKeyGRZLFPHVLNRJNN-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.40
Rot. Bonds4

About (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate

(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 8777341) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID8777341
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1
InChIInChI=1S/C19H19NO6S/c1-25-18(21)13-5-8-16(9-6-13)26-19(22)15-7-10-17-14(12-15)4-3-11-20(17)27(2,23)24/h5-10,12H,3-4,11H2,1-2H3
InChIKeyGRZLFPHVLNRJNN-UHFFFAOYSA-N
XLogP2.40
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061437
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
methyl N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)carbamate
CID 7658093
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061608
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
N-(3-amino-2-methylpropyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119995968
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061322
1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 114462048

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (CID 8777341) is (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is COC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is GRZLFPHVLNRJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-25-18(21)13-5-8-16(9-6-13)26-19(22)15-7-10-17-14(12-15)4-3-11-20(17)27(2,23)24/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 8777341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).