1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone

C18H21NO4S — CID 133462978

IUPAC1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
SMILESCOc1ccccc1CN(C)c1cc(C(C)=O)ccc1S(C)(=O)=O
InChIInChI=1S/C18H21NO4S/c1-13(20)14-9-10-18(24(4,21)22)16(11-14)19(2)12-15-7-5-6-8-17(15)23-3/h5-11H,12H2,1-4H3
InChIKeyRAQAUHJWVFWPJN-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.94
Rot. Bonds6

About 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone

1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone (PubChem CID 133462978) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
PubChem CID133462978
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
SMILESCOc1ccccc1CN(C)c1cc(C(C)=O)ccc1S(C)(=O)=O
InChIInChI=1S/C18H21NO4S/c1-13(20)14-9-10-18(24(4,21)22)16(11-14)19(2)12-15-7-5-6-8-17(15)23-3/h5-11H,12H2,1-4H3
InChIKeyRAQAUHJWVFWPJN-UHFFFAOYSA-N
XLogP2.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
CID 133463009
1-[3-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
CID 75501817
N-(4-acetylphenyl)-2-[(2-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151216
methyl 4-[(2-methoxyphenyl)methyl-methylsulfamoyl]benzoate
CID 26528290
3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid
CID 62018600
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7486792
1-[2-amino-5-[(2-methoxyphenyl)methyl-methylamino]phenyl]ethanone
CID 104612473
N-acetyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 91715642
1-[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]ethanone
CID 63965306
1-[3-[[benzhydryl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 46630509
3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride
CID 12006231
2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride
CID 18930214

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone (CID 133462978) is 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone is COc1ccccc1CN(C)c1cc(C(C)=O)ccc1S(C)(=O)=O.
What is the InChIKey of 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone?
The InChIKey is RAQAUHJWVFWPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(20)14-9-10-18(24(4,21)22)16(11-14)19(2)12-15-7-5-6-8-17(15)23-3/h5-11H,12H2,1-4H3.
What are the key properties of 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone?
1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone is sourced from PubChem (CID 133462978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).