4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide

C20H21BrN2O5S — CID 1165278

IUPAC4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C20H21BrN2O5S/c1-2-28-17-5-8-19-14(12-17)11-15(20(25)22-19)13-23(9-10-24)29(26,27)18-6-3-16(21)4-7-18/h3-8,11-12,24H,2,9-10,13H2,1H3,(H,22,25)
InChIKeyGUAZIEYKHYWQTG-UHFFFAOYSA-N
MW481.37 g/mol
LogP2.87
Rot. Bonds8

About 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide

4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 1165278) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID1165278
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C20H21BrN2O5S/c1-2-28-17-5-8-19-14(12-17)11-15(20(25)22-19)13-23(9-10-24)29(26,27)18-6-3-16(21)4-7-18/h3-8,11-12,24H,2,9-10,13H2,1H3,(H,22,25)
InChIKeyGUAZIEYKHYWQTG-UHFFFAOYSA-N
XLogP2.87
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1168875
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 1161906
N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 2028486
3-acetyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 3184164
6-ethoxy-3-(hydroxymethyl)-1H-quinolin-2-one
CID 865121
N-(2-hydroxyethyl)-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1161687
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1169994
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)urea
CID 1430887
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3172035
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
CID 1459141
ethyl 4-[2-hydroxyethyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1161692

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 1165278) is 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide is CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(Br)cc3)cc2c1.
What is the InChIKey of 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is GUAZIEYKHYWQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-2-28-17-5-8-19-14(12-17)11-15(20(25)22-19)13-23(9-10-24)29(26,27)18-6-3-16(21)4-7-18/h3-8,11-12,24H,2,9-10,13H2,1H3,(H,22,25).
What are the key properties of 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide?
4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 481.37 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 1165278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).