2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C20H21FN2O5S — CID 3184113

IUPAC2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccccc3F)cc2c1
InChIInChI=1S/C20H21FN2O5S/c1-28-16-7-8-18-14(12-16)11-15(20(25)22-18)13-23(9-4-10-24)29(26,27)19-6-3-2-5-17(19)21/h2-3,5-8,11-12,24H,4,9-10,13H2,1H3,(H,22,25)
InChIKeyZLBYEBATXPTYDH-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.25
Rot. Bonds8

About 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 3184113) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
PubChem CID3184113
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccccc3F)cc2c1
InChIInChI=1S/C20H21FN2O5S/c1-28-16-7-8-18-14(12-16)11-15(20(25)22-18)13-23(9-4-10-24)29(26,27)19-6-3-2-5-17(19)21/h2-3,5-8,11-12,24H,4,9-10,13H2,1H3,(H,22,25)
InChIKeyZLBYEBATXPTYDH-UHFFFAOYSA-N
XLogP2.25
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1165045
N-benzyl-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164875
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164989
N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 2028486
N-(2-hydroxyethyl)-4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1168875
2-fluoro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 1161817
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164018
2-chloro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1164942
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 1165257
N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 3183837
2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 3184158
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 7108657

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 3184113) is 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccccc3F)cc2c1.
What is the InChIKey of 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is ZLBYEBATXPTYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-28-16-7-8-18-14(12-16)11-15(20(25)22-18)13-23(9-4-10-24)29(26,27)19-6-3-2-5-17(19)21/h2-3,5-8,11-12,24H,4,9-10,13H2,1H3,(H,22,25).
What are the key properties of 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 420.46 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3184113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).