N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide

C21H21ClFN3O5S2 — CID 18698608

IUPACN-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(S(=O)(=O)NCCSCCO)cc2c1=O
InChIInChI=1S/C21H21ClFN3O5S2/c22-14-3-1-13(2-4-14)11-25-21(29)17-12-24-19-16(20(17)28)9-15(10-18(19)23)33(30,31)26-5-7-32-8-6-27/h1-4,9-10,12,26-27H,5-8,11H2,(H,24,28)(H,25,29)
InChIKeyDFGODJXSMBJRRR-UHFFFAOYSA-N
MW514.00 g/mol
LogP2.25
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 18698608) has the molecular formula C21H21ClFN3O5S2 and a molecular weight of 514.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID18698608
Molecular FormulaC21H21ClFN3O5S2
Molecular Weight514.00 g/mol
Exact Mass513.06
IUPAC NameN-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(S(=O)(=O)NCCSCCO)cc2c1=O
InChIInChI=1S/C21H21ClFN3O5S2/c22-14-3-1-13(2-4-14)11-25-21(29)17-12-24-19-16(20(17)28)9-15(10-18(19)23)33(30,31)26-5-7-32-8-6-27/h1-4,9-10,12,26-27H,5-8,11H2,(H,24,28)(H,25,29)
InChIKeyDFGODJXSMBJRRR-UHFFFAOYSA-N
XLogP2.25
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide (CID 18698608) is N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(S(=O)(=O)NCCSCCO)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is DFGODJXSMBJRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O5S2/c22-14-3-1-13(2-4-14)11-25-21(29)17-12-24-19-16(20(17)28)9-15(10-18(19)23)33(30,31)26-5-7-32-8-6-27/h1-4,9-10,12,26-27H,5-8,11H2,(H,24,28)(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 514.00 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 18698608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).