(3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C20H22FNO6S — CID 2631185

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIInChI=1S/C20H22FNO6S/c1-14-3-5-16(12-19(14)29(24,25)22-7-9-27-10-8-22)20(23)28-13-15-4-6-18(26-2)17(21)11-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyUQXMJOUDYYYOKW-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.52
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

(3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2631185) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2631185
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIInChI=1S/C20H22FNO6S/c1-14-3-5-16(12-19(14)29(24,25)22-7-9-27-10-8-22)20(23)28-13-15-4-6-18(26-2)17(21)11-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyUQXMJOUDYYYOKW-UHFFFAOYSA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 2631185) is (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is UQXMJOUDYYYOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6S/c1-14-3-5-16(12-19(14)29(24,25)22-7-9-27-10-8-22)20(23)28-13-15-4-6-18(26-2)17(21)11-15/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
(3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 423.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2631185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).