N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide

C21H22N2O3S — CID 126636851

IUPACN-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
SMILESC#Cc1cc(NS(=O)(=O)Cc2ccc(C)cc2)cc2c1N(CC)C(=O)CC2
InChIInChI=1S/C21H22N2O3S/c1-4-17-12-19(13-18-10-11-20(24)23(5-2)21(17)18)22-27(25,26)14-16-8-6-15(3)7-9-16/h1,6-9,12-13,22H,5,10-11,14H2,2-3H3
InChIKeyFWHMLKUNCWYUAC-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.22
Rot. Bonds5

About N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide

N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide (PubChem CID 126636851) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
PubChem CID126636851
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
SMILESC#Cc1cc(NS(=O)(=O)Cc2ccc(C)cc2)cc2c1N(CC)C(=O)CC2
InChIInChI=1S/C21H22N2O3S/c1-4-17-12-19(13-18-10-11-20(24)23(5-2)21(17)18)22-27(25,26)14-16-8-6-15(3)7-9-16/h1,6-9,12-13,22H,5,10-11,14H2,2-3H3
InChIKeyFWHMLKUNCWYUAC-UHFFFAOYSA-N
XLogP3.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CID 126636852
N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 122576935
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 40889539
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(3-methylphenyl)methanesulfonamide
CID 40889537
N-[1-(2-cyclopropylcyclopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-1-(4-methylphenyl)methanesulfonamide
CID 122457011
1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide
CID 123422201
1-(4-methylphenyl)-N-(2-oxo-1,3-dihydroindol-5-yl)methanesulfonamide
CID 41342565
1-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanesulfonamide
CID 112506000
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-1-(4-methylphenyl)methanesulfonamide
CID 42448641
1-(4-cyclopropylphenyl)-N-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)methyl]methanesulfonamide
CID 138673290
4-methyl-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide
CID 7527009
N-(1-ethyl-7-fluoro-4-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CID 126622098

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide (CID 126636851) is N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide is C#Cc1cc(NS(=O)(=O)Cc2ccc(C)cc2)cc2c1N(CC)C(=O)CC2.
What is the InChIKey of N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide?
The InChIKey is FWHMLKUNCWYUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-17-12-19(13-18-10-11-20(24)23(5-2)21(17)18)22-27(25,26)14-16-8-6-15(3)7-9-16/h1,6-9,12-13,22H,5,10-11,14H2,2-3H3.
What are the key properties of N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide?
N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide has a molecular weight of 382.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 126636851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).