N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide

C18H20FNO4S — CID 112787896

IUPACN-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCOc1ccc(C(C)=O)cc1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO4S/c1-4-24-18-10-5-14(13(2)21)11-15(18)12-20(3)25(22,23)17-8-6-16(19)7-9-17/h5-11H,4,12H2,1-3H3
InChIKeyDOWAKQRXELJJHD-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.25
Rot. Bonds7

About N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide

N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 112787896) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID112787896
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC NameN-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCOc1ccc(C(C)=O)cc1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO4S/c1-4-24-18-10-5-14(13(2)21)11-15(18)12-20(3)25(22,23)17-8-6-16(19)7-9-17/h5-11H,4,12H2,1-3H3
InChIKeyDOWAKQRXELJJHD-UHFFFAOYSA-N
XLogP3.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9252847
N-[4-[(2-ethoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 94606005
1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
N-[(2-ethoxyphenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 26003303
1-[3-[[2-aminoethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 62687564
methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate
CID 62012473
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
1-[4-ethoxy-3-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
CID 112812859
1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone
CID 64642742
1-[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 54880473
1-[3-[[azetidin-3-yl(ethyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 66182584

Frequently Asked Questions

What is the IUPAC name of N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 112787896) is N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide is CCOc1ccc(C(C)=O)cc1CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is DOWAKQRXELJJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-4-24-18-10-5-14(13(2)21)11-15(18)12-20(3)25(22,23)17-8-6-16(19)7-9-17/h5-11H,4,12H2,1-3H3.
What are the key properties of N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 365.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 112787896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).