N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide

C21H22BrN3O4S — CID 141331207

IUPACN-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3cccc(Br)c3)c(=O)c2c1
InChIInChI=1S/C21H22BrN3O4S/c1-3-25(4-2)30(28,29)16-8-9-19-17(11-16)20(26)18(13-23-19)21(27)24-12-14-6-5-7-15(22)10-14/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyPYXNSDRKZMWLGB-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.25
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide

N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 141331207) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID141331207
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC NameN-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3cccc(Br)c3)c(=O)c2c1
InChIInChI=1S/C21H22BrN3O4S/c1-3-25(4-2)30(28,29)16-8-9-19-17(11-16)20(26)18(13-23-19)21(27)24-12-14-6-5-7-15(22)10-14/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyPYXNSDRKZMWLGB-UHFFFAOYSA-N
XLogP3.25
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(diethylsulfamoyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 141331217
6-(diethylsulfamoyl)-4-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-3-carboxamide
CID 5216666
6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-(pyridin-3-ylmethyl)-1H-quinoline-3-carboxamide
CID 3413662
N-[(3-bromophenyl)methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 55578028
6-[(4-ethylphenyl)-methylsulfamoyl]-N-(furan-2-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3435383
6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 4654060
6-[ethyl-(4-fluorophenyl)sulfamoyl]-N-(furan-2-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 4620966
N-[(3-bromophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 61410076
N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 126479543
6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3371833
N-benzyl-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 18473067
N-[(3-chlorophenyl)methyl]-5-(diethylsulfamoyl)-2-methylbenzamide
CID 9165368

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide (CID 141331207) is N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3cccc(Br)c3)c(=O)c2c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is PYXNSDRKZMWLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-3-25(4-2)30(28,29)16-8-9-19-17(11-16)20(26)18(13-23-19)21(27)24-12-14-6-5-7-15(22)10-14/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide?
N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 492.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 141331207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).