4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide

C22H20FNO3S — CID 69002784

IUPAC4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide
SMILESCOc1ccc(Cc2ccc(S(N)=O)cc2)c(F)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C22H20FNO3S/c1-14(25)16-4-3-5-17(13-16)21-20(27-2)11-8-18(22(21)23)12-15-6-9-19(10-7-15)28(24)26/h3-11,13H,12,24H2,1-2H3
InChIKeyPAUUHEOVDPPYHN-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.28
Rot. Bonds6

About 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide

4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide (PubChem CID 69002784) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide.

Molecular Properties

Compound Name4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide
PubChem CID69002784
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide
SMILESCOc1ccc(Cc2ccc(S(N)=O)cc2)c(F)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C22H20FNO3S/c1-14(25)16-4-3-5-17(13-16)21-20(27-2)11-8-18(22(21)23)12-15-6-9-19(10-7-15)28(24)26/h3-11,13H,12,24H2,1-2H3
InChIKeyPAUUHEOVDPPYHN-UHFFFAOYSA-N
XLogP4.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate
CID 158092409
[4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-fluorophenyl]methylurea
CID 70229104
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1H-pyridin-2-one
CID 70224222
1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone
CID 69003311
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
1-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]ethanone
CID 54911823
[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159743729
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]ethanol
CID 70228503
[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methanamine;3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propanamide;methane
CID 160583131
1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
CID 58020277
[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea
CID 69003911

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide?
The IUPAC name of 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide (CID 69002784) is 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide.
What is the SMILES notation for 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide?
The canonical SMILES for 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide is COc1ccc(Cc2ccc(S(N)=O)cc2)c(F)c1-c1cccc(C(C)=O)c1.
What is the InChIKey of 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide?
The InChIKey is PAUUHEOVDPPYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-14(25)16-4-3-5-17(13-16)21-20(27-2)11-8-18(22(21)23)12-15-6-9-19(10-7-15)28(24)26/h3-11,13H,12,24H2,1-2H3.
What are the key properties of 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide?
4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide has a molecular weight of 397.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide is sourced from PubChem (CID 69002784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).