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

C22H24N2O3S — CID 126636852

IUPACN-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
SMILESC#Cc1cc(NS(=O)(=O)Cc2ccc(C)cc2)cc2c1N(CCC)C(=O)CC2
InChIInChI=1S/C22H24N2O3S/c1-4-12-24-21(25)11-10-19-14-20(13-18(5-2)22(19)24)23-28(26,27)15-17-8-6-16(3)7-9-17/h2,6-9,13-14,23H,4,10-12,15H2,1,3H3
InChIKeyPWIQKKLSYNPTBH-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.61
Rot. Bonds6

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

N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide (PubChem CID 126636852) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
PubChem CID126636852
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
SMILESC#Cc1cc(NS(=O)(=O)Cc2ccc(C)cc2)cc2c1N(CCC)C(=O)CC2
InChIInChI=1S/C22H24N2O3S/c1-4-12-24-21(25)11-10-19-14-20(13-18(5-2)22(19)24)23-28(26,27)15-17-8-6-16(3)7-9-17/h2,6-9,13-14,23H,4,10-12,15H2,1,3H3
InChIKeyPWIQKKLSYNPTBH-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.61
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-(1-ethyl-8-ethynyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CID 126636851
N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 122576935
N-[1-(2-cyclopropylcyclopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-1-(4-methylphenyl)methanesulfonamide
CID 122457011
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
CID 135192185
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 40889539
1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide
CID 123422201
1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
CID 16927317
1-(4-tert-butylphenyl)-N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]methanesulfonamide
CID 138673310
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(3-methylphenyl)methanesulfonamide
CID 40889537
N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-4-propylbenzenesulfonamide
CID 20933642
1-(4-methylphenyl)-N-(2-oxo-1,3-dihydroindol-5-yl)methanesulfonamide
CID 41342565
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CID 110778162

Frequently Asked Questions

What is the IUPAC name of N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide (CID 126636852) is N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide is C#Cc1cc(NS(=O)(=O)Cc2ccc(C)cc2)cc2c1N(CCC)C(=O)CC2.
What is the InChIKey of N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide?
The InChIKey is PWIQKKLSYNPTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-12-24-21(25)11-10-19-14-20(13-18(5-2)22(19)24)23-28(26,27)15-17-8-6-16(3)7-9-17/h2,6-9,13-14,23H,4,10-12,15H2,1,3H3.
What are the key properties of N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide?
N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-ethynyl-2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 126636852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).