N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide

C25H34N2O3S — CID 155102627

IUPACN-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide
SMILESCCCCC(=O)c1cc2c(c(NS(=O)(=O)CC(C)C)c1)N(Cc1ccccc1)CCC2
InChIInChI=1S/C25H34N2O3S/c1-4-5-13-24(28)22-15-21-12-9-14-27(17-20-10-7-6-8-11-20)25(21)23(16-22)26-31(29,30)18-19(2)3/h6-8,10-11,15-16,19,26H,4-5,9,12-14,17-18H2,1-3H3
InChIKeyZURUZCZNALYUKC-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.41
Rot. Bonds10

About N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide

N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide (PubChem CID 155102627) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide
PubChem CID155102627
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide
SMILESCCCCC(=O)c1cc2c(c(NS(=O)(=O)CC(C)C)c1)N(Cc1ccccc1)CCC2
InChIInChI=1S/C25H34N2O3S/c1-4-5-13-24(28)22-15-21-12-9-14-27(17-20-10-7-6-8-11-20)25(21)23(16-22)26-31(29,30)18-19(2)3/h6-8,10-11,15-16,19,26H,4-5,9,12-14,17-18H2,1-3H3
InChIKeyZURUZCZNALYUKC-UHFFFAOYSA-N
XLogP5.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide with MolForge

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Related Compounds

1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one
CID 155692023
4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
CID 63000374
1-[4-(pyridin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]pentan-1-one
CID 165075954
7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
CID 69239349
1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one
CID 142260958
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
N-(4-pentanoylphenyl)benzenesulfonamide
CID 4248853
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one
CID 143584979
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
CID 37359459
1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 165075816
1-[3-(2-methylpropyl)phenyl]hexan-1-one
CID 115812383
ethane;1-phenylpentan-1-one
CID 143728184

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide?
The IUPAC name of N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide (CID 155102627) is N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide is CCCCC(=O)c1cc2c(c(NS(=O)(=O)CC(C)C)c1)N(Cc1ccccc1)CCC2.
What is the InChIKey of N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide?
The InChIKey is ZURUZCZNALYUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-4-5-13-24(28)22-15-21-12-9-14-27(17-20-10-7-6-8-11-20)25(21)23(16-22)26-31(29,30)18-19(2)3/h6-8,10-11,15-16,19,26H,4-5,9,12-14,17-18H2,1-3H3.
What are the key properties of N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide?
N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide has a molecular weight of 442.63 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 155102627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).