N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide

C21H22FN3O4S — CID 126479543

IUPACN-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O
InChIInChI=1S/C21H22FN3O4S/c1-3-4-11-23-21(27)18-13-24-19-10-9-16(12-17(19)20(18)26)30(28,29)25(2)15-7-5-14(22)6-8-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyKIDKGSMDJLJMAX-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.02
Rot. Bonds7

About N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide

N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 126479543) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID126479543
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC NameN-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O
InChIInChI=1S/C21H22FN3O4S/c1-3-4-11-23-21(27)18-13-24-19-10-9-16(12-17(19)20(18)26)30(28,29)25(2)15-7-5-14(22)6-8-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyKIDKGSMDJLJMAX-UHFFFAOYSA-N
XLogP3.02
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 4654060
N-(3-methoxypropyl)-6-[methyl-(4-propan-2-ylphenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 3293430
6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3371833
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-pentylbenzamide
CID 27659841
N-hexyl-4-oxo-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide
CID 3519999
6-[(4-ethylphenyl)-methylsulfamoyl]-N-(furan-2-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3435383
N-tert-butyl-6-[(4-chlorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 4615282
6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
CID 3465923
6-[ethyl-(4-fluorophenyl)sulfamoyl]-N-(furan-2-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 4620966
N-butyl-6-(methoxymethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 18473157
ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate
CID 6616883
6-(diethylsulfamoyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 141331217

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide (CID 126479543) is N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide is CCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O.
What is the InChIKey of N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is KIDKGSMDJLJMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-3-4-11-23-21(27)18-13-24-19-10-9-16(12-17(19)20(18)26)30(28,29)25(2)15-7-5-14(22)6-8-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide?
N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 126479543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).