N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide

C20H22ClFN2O3S — CID 132667564

IUPACN-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
SMILESCCC(C(=O)N1CCCc2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22ClFN2O3S/c1-3-18(20(25)23-12-6-8-14-7-4-5-9-19(14)23)24(28(2,26)27)15-10-11-17(22)16(21)13-15/h4-5,7,9-11,13,18H,3,6,8,12H2,1-2H3
InChIKeyUADMIMABUYLMLI-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.00
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide

N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 132667564) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
PubChem CID132667564
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
SMILESCCC(C(=O)N1CCCc2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22ClFN2O3S/c1-3-18(20(25)23-12-6-8-14-7-4-5-9-19(14)23)24(28(2,26)27)15-10-11-17(22)16(21)13-15/h4-5,7,9-11,13,18H,3,6,8,12H2,1-2H3
InChIKeyUADMIMABUYLMLI-UHFFFAOYSA-N
XLogP4.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-N-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 132662896
N-(3-chloro-4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)methanesulfonamide
CID 50947033
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 133210658
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide
CID 132670674
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 132654483
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100745119
N-(3-chloro-4-methoxyphenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]methanesulfonamide
CID 95118849
1-(3-chloro-4-fluorophenyl)-3-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]urea
CID 92881472
N-(2-chlorophenyl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113143717
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 132664033
N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 132672286

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide (CID 132667564) is N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide is CCC(C(=O)N1CCCc2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide?
The InChIKey is UADMIMABUYLMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c1-3-18(20(25)23-12-6-8-14-7-4-5-9-19(14)23)24(28(2,26)27)15-10-11-17(22)16(21)13-15/h4-5,7,9-11,13,18H,3,6,8,12H2,1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide?
N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 424.93 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 132667564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).