N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide

C22H24N2O3S — CID 55841810

IUPACN-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide
SMILESCc1ccc2nc(C)c(C(=O)NCCCS(=O)(=O)Cc3ccccc3)cc2c1
InChIInChI=1S/C22H24N2O3S/c1-16-9-10-21-19(13-16)14-20(17(2)24-21)22(25)23-11-6-12-28(26,27)15-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H,23,25)
InChIKeyALIANCZJJKNNDT-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.59
Rot. Bonds7

About N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide

N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide (PubChem CID 55841810) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide
PubChem CID55841810
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide
SMILESCc1ccc2nc(C)c(C(=O)NCCCS(=O)(=O)Cc3ccccc3)cc2c1
InChIInChI=1S/C22H24N2O3S/c1-16-9-10-21-19(13-16)14-20(17(2)24-21)22(25)23-11-6-12-28(26,27)15-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H,23,25)
InChIKeyALIANCZJJKNNDT-UHFFFAOYSA-N
XLogP3.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzylsulfonylpropyl)-2-methylbenzamide
CID 47055994
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2,6-dimethylquinoline-3-carboxamide
CID 111429581
2,6-dimethyl-N-[3-oxo-3-(pyridin-2-ylamino)propyl]quinoline-3-carboxamide
CID 47056293
N-(3-hydroxypropyl)-2,7-dimethylquinoline-3-carboxamide
CID 78870006
N-(3-anilinopropyl)-6-chloro-2-methylquinoline-3-carboxamide
CID 56586435
N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 87017202
N-(3-benzylsulfonylpropyl)-3-methoxybenzamide
CID 86982137
N-hexyl-2-methylquinoline-3-carboxamide
CID 110489615
N-(3-benzylsulfonylpropyl)-4-phenylbenzamide
CID 55842064
N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 78900004
N-(4-amino-4-oxobutyl)-2,7-dimethylquinoline-3-carboxamide
CID 56812703
2,5-dimethyl-N-(3-phenylpropyl)benzamide
CID 2202785

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide (CID 55841810) is N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide is Cc1ccc2nc(C)c(C(=O)NCCCS(=O)(=O)Cc3ccccc3)cc2c1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide?
The InChIKey is ALIANCZJJKNNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-9-10-21-19(13-16)14-20(17(2)24-21)22(25)23-11-6-12-28(26,27)15-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H,23,25).
What are the key properties of N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide?
N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide is sourced from PubChem (CID 55841810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).