ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate

C25H26FN3O6S — CID 6616883

IUPACethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(F)cc4)cc3c2=O)CC1
InChIInChI=1S/C25H26FN3O6S/c1-3-35-25(32)16-10-12-29(13-11-16)24(31)21-15-27-22-9-8-19(14-20(22)23(21)30)36(33,34)28(2)18-6-4-17(26)5-7-18/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,30)
InChIKeyXVRCMSUJOAHKLT-UHFFFAOYSA-N
MW515.56 g/mol
LogP2.91
Rot. Bonds6

About ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate (PubChem CID 6616883) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate
PubChem CID6616883
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Nameethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(F)cc4)cc3c2=O)CC1
InChIInChI=1S/C25H26FN3O6S/c1-3-35-25(32)16-10-12-29(13-11-16)24(31)21-15-27-22-9-8-19(14-20(22)23(21)30)36(33,34)28(2)18-6-4-17(26)5-7-18/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,30)
InChIKeyXVRCMSUJOAHKLT-UHFFFAOYSA-N
XLogP2.91
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 4654060
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
CID 3437093
N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 126479543
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
CID 93204250
ethyl 1-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperidine-4-carboxylate
CID 23761964
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
ethyl 1-[2-methoxy-5-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate
CID 30148619
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide
CID 15990653
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980
N-(4-ethylphenyl)-4-oxo-3-(pyrrolidine-1-carbonyl)-1H-quinoline-6-sulfonamide
CID 6622035

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate (CID 6616883) is ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(F)cc4)cc3c2=O)CC1.
What is the InChIKey of ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is XVRCMSUJOAHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-3-35-25(32)16-10-12-29(13-11-16)24(31)21-15-27-22-9-8-19(14-20(22)23(21)30)36(33,34)28(2)18-6-4-17(26)5-7-18/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,30).
What are the key properties of ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 515.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 6616883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).