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

C17H18FNO3S — CID 133463009

IUPAC1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(N(C)Cc2ccccc2F)c1
InChIInChI=1S/C17H18FNO3S/c1-12(20)13-8-9-17(23(3,21)22)16(10-13)19(2)11-14-6-4-5-7-15(14)18/h4-10H,11H2,1-3H3
InChIKeyGEBXDNVXUTVKOK-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.07
Rot. Bonds5

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

1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone (PubChem CID 133463009) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
PubChem CID133463009
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(N(C)Cc2ccccc2F)c1
InChIInChI=1S/C17H18FNO3S/c1-12(20)13-8-9-17(23(3,21)22)16(10-13)19(2)11-14-6-4-5-7-15(14)18/h4-10H,11H2,1-3H3
InChIKeyGEBXDNVXUTVKOK-UHFFFAOYSA-N
XLogP3.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
CID 133462978
1-[3-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
CID 75501817
1-[3-chloro-4-[(2-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 62909660
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 82801528
N-(3-acetylphenyl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 9034829
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
[2-[(2-fluorophenyl)methyl-methylamino]phenyl]methanol
CID 61412891
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
4-[(2-aminophenyl)methyl-methylamino]-3-fluorobenzamide
CID 60869436
1-[3-fluoro-4-[methyl-[(3-methylphenyl)methyl]amino]phenyl]ethanone
CID 61414179
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
CID 47003472

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone (CID 133463009) is 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone is CC(=O)c1ccc(S(C)(=O)=O)c(N(C)Cc2ccccc2F)c1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone?
The InChIKey is GEBXDNVXUTVKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-12(20)13-8-9-17(23(3,21)22)16(10-13)19(2)11-14-6-4-5-7-15(14)18/h4-10H,11H2,1-3H3.
What are the key properties of 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone?
1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone has a molecular weight of 335.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone is sourced from PubChem (CID 133463009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).