2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide

C20H21N3O4S — CID 113151329

IUPAC2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide
SMILESCOc1ccc(CN(CC(=O)Nc2cccc3cccnc23)S(C)(=O)=O)cc1
InChIInChI=1S/C20H21N3O4S/c1-27-17-10-8-15(9-11-17)13-23(28(2,25)26)14-19(24)22-18-7-3-5-16-6-4-12-21-20(16)18/h3-12H,13-14H2,1-2H3,(H,22,24)
InChIKeyPPHXPUPCLPDZFD-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.64
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide

2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide (PubChem CID 113151329) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide
PubChem CID113151329
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide
SMILESCOc1ccc(CN(CC(=O)Nc2cccc3cccnc23)S(C)(=O)=O)cc1
InChIInChI=1S/C20H21N3O4S/c1-27-17-10-8-15(9-11-17)13-23(28(2,25)26)14-19(24)22-18-7-3-5-16-6-4-12-21-20(16)18/h3-12H,13-14H2,1-2H3,(H,22,24)
InChIKeyPPHXPUPCLPDZFD-UHFFFAOYSA-N
XLogP2.64
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide
CID 113151061
N-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151319
N-(3-chlorophenyl)-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151312
2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 113151269
N-tert-butyl-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151280
N-[(4-methoxyphenyl)methyl]-N'-quinolin-8-yloxamide
CID 108508241
2-(4-methyl-N-methylsulfonylanilino)-N-quinolin-8-ylacetamide
CID 113153811
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
2-(4-methoxyphenyl)-N-[4-(quinolin-8-ylamino)phenyl]acetamide
CID 112989310
N-(4-methoxyphenyl)-2-[(R)-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfinyl]acetamide
CID 51552903
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-quinolin-8-ylacetamide
CID 113154095
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-quinolin-8-ylacetamide
CID 110437464

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide (CID 113151329) is 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide is COc1ccc(CN(CC(=O)Nc2cccc3cccnc23)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide?
The InChIKey is PPHXPUPCLPDZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-27-17-10-8-15(9-11-17)13-23(28(2,25)26)14-19(24)22-18-7-3-5-16-6-4-12-21-20(16)18/h3-12H,13-14H2,1-2H3,(H,22,24).
What are the key properties of 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide?
2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide has a molecular weight of 399.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide is sourced from PubChem (CID 113151329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).