3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide

C17H18FNO4S — CID 112787679

IUPAC3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(=O)c1cc(F)ccc1OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H18FNO4S/c1-12(20)16-10-14(18)7-8-17(16)23-11-13-5-4-6-15(9-13)24(21,22)19(2)3/h4-10H,11H2,1-3H3
InChIKeyMCBNXXNUXMFDLB-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.86
Rot. Bonds6

About 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide

3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 112787679) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID112787679
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(=O)c1cc(F)ccc1OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H18FNO4S/c1-12(20)16-10-14(18)7-8-17(16)23-11-13-5-4-6-15(9-13)24(21,22)19(2)3/h4-10H,11H2,1-3H3
InChIKeyMCBNXXNUXMFDLB-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 78906404
1-[2-[(4-ethylphenyl)methoxy]-5-fluorophenyl]ethanone
CID 78992368
N-cyclopentyl-2-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzamide
CID 78903302
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213055
1-[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]ethanone
CID 78906393
5-fluoro-2-[(3-methylphenyl)methoxy]benzoic acid
CID 115298089
3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid
CID 45396817
3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 112787329
2-[(3-bromophenyl)methoxy]-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 26196212
1-[2-[(2,3-dichlorophenyl)methoxy]-5-fluorophenyl]ethanone
CID 107306486
3-[[[2-(2,4-difluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 31896214
3-[(3-aminophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 61034603

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide (CID 112787679) is 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide is CC(=O)c1cc(F)ccc1OCc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MCBNXXNUXMFDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12(20)16-10-14(18)7-8-17(16)23-11-13-5-4-6-15(9-13)24(21,22)19(2)3/h4-10H,11H2,1-3H3.
What are the key properties of 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 351.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 112787679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).