ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate

C27H26F3NO5S — CID 15050402

IUPACethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)N(C)C2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H26F3NO5S/c1-3-36-26(33)25-21(16-37(34,35)17-10-5-4-6-11-17)31(2)20-14-9-15-22(32)24(20)23(25)18-12-7-8-13-19(18)27(28,29)30/h4-8,10-13,23H,3,9,14-16H2,1-2H3
InChIKeyRONVYTPXZWDENT-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.03
Rot. Bonds6

About ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 15050402) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID15050402
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC Nameethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)N(C)C2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H26F3NO5S/c1-3-36-26(33)25-21(16-37(34,35)17-10-5-4-6-11-17)31(2)20-14-9-15-22(32)24(20)23(25)18-12-7-8-13-19(18)27(28,29)30/h4-8,10-13,23H,3,9,14-16H2,1-2H3
InChIKeyRONVYTPXZWDENT-UHFFFAOYSA-N
XLogP5.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 70351705
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106002
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
ethyl 4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002943
ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 99728838
dimethyl 2,6-diethyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575868
hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 143690370
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139287
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate (CID 15050402) is ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)N(C)C2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is RONVYTPXZWDENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c1-3-36-26(33)25-21(16-37(34,35)17-10-5-4-6-11-17)31(2)20-14-9-15-22(32)24(20)23(25)18-12-7-8-13-19(18)27(28,29)30/h4-8,10-13,23H,3,9,14-16H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 533.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 15050402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).