(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C21H22FNO7S — CID 4666329

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22FNO7S/c1-14(24)15-4-6-19(28-2)17(11-15)13-30-21(25)16-3-5-18(22)20(12-16)31(26,27)23-7-9-29-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyXLNHJWTVVZHIFK-UHFFFAOYSA-N
MW451.47 g/mol
LogP2.41
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4666329) has the molecular formula C21H22FNO7S and a molecular weight of 451.47 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4666329
Molecular FormulaC21H22FNO7S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22FNO7S/c1-14(24)15-4-6-19(28-2)17(11-15)13-30-21(25)16-3-5-18(22)20(12-16)31(26,27)23-7-9-29-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyXLNHJWTVVZHIFK-UHFFFAOYSA-N
XLogP2.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42983402
(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3513631
(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 5163874
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41117889
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2640644
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 4666329) is (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XLNHJWTVVZHIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO7S/c1-14(24)15-4-6-19(28-2)17(11-15)13-30-21(25)16-3-5-18(22)20(12-16)31(26,27)23-7-9-29-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 451.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4666329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).