methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate

C19H17FN2O5S — CID 68821465

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(NS(C)(=O)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C19H17FN2O5S/c1-27-19(24)15-9-16(22-28(2,25)26)14-8-12(10-21-17(14)18(15)23)7-11-3-5-13(20)6-4-11/h3-6,8-10,22-23H,7H2,1-2H3
InChIKeyGCTYQVLDVNTCDX-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.83
Rot. Bonds5

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate (PubChem CID 68821465) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
PubChem CID68821465
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(NS(C)(=O)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C19H17FN2O5S/c1-27-19(24)15-9-16(22-28(2,25)26)14-8-12(10-21-17(14)18(15)23)7-11-3-5-13(20)6-4-11/h3-6,8-10,22-23H,7H2,1-2H3
InChIKeyGCTYQVLDVNTCDX-UHFFFAOYSA-N
XLogP2.83
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 68819675
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate
CID 68820572
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
CID 68820424

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate (CID 68821465) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate is COC(=O)c1cc(NS(C)(=O)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate?
The InChIKey is GCTYQVLDVNTCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-27-19(24)15-9-16(22-28(2,25)26)14-8-12(10-21-17(14)18(15)23)7-11-3-5-13(20)6-4-11/h3-6,8-10,22-23H,7H2,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate is sourced from PubChem (CID 68821465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).