N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide

C21H23FN2O4S — CID 3184054

IUPACN-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
SMILESCc1cc2cc(CN(CCCO)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C21H23FN2O4S/c1-14-10-16-12-17(21(26)23-20(16)11-15(14)2)13-24(8-3-9-25)29(27,28)19-6-4-18(22)5-7-19/h4-7,10-12,25H,3,8-9,13H2,1-2H3,(H,23,26)
InChIKeyRMCKXZZRTXOLBO-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.86
Rot. Bonds7

About N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide

N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide (PubChem CID 3184054) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
PubChem CID3184054
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
SMILESCc1cc2cc(CN(CCCO)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C21H23FN2O4S/c1-14-10-16-12-17(21(26)23-20(16)11-15(14)2)13-24(8-3-9-25)29(27,28)19-6-4-18(22)5-7-19/h4-7,10-12,25H,3,8-9,13H2,1-2H3,(H,23,26)
InChIKeyRMCKXZZRTXOLBO-UHFFFAOYSA-N
XLogP2.86
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 1168913
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 1161906
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
N-(2-hydroxyethyl)-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1161687
ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 3183836
4-tert-butyl-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)benzenesulfonamide
CID 3190608
N-(2-hydroxyethyl)-4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1168875
4-acetyl-N-(3-hydroxypropyl)-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 24850392
N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 5235777
4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1436889
4-tert-butyl-N-(2-hydroxyethyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1432334
N-[(4-fluorophenyl)methyl]-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1161628

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide?
The IUPAC name of N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide (CID 3184054) is N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide is Cc1cc2cc(CN(CCCO)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C.
What is the InChIKey of N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide?
The InChIKey is RMCKXZZRTXOLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-14-10-16-12-17(21(26)23-20(16)11-15(14)2)13-24(8-3-9-25)29(27,28)19-6-4-18(22)5-7-19/h4-7,10-12,25H,3,8-9,13H2,1-2H3,(H,23,26).
What are the key properties of N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide?
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide has a molecular weight of 418.49 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 3184054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).