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

C19H19BrFNO6S — CID 2684559

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIInChI=1S/C19H19BrFNO6S/c1-26-17-5-2-13(10-16(17)21)12-28-19(23)14-3-4-15(20)18(11-14)29(24,25)22-6-8-27-9-7-22/h2-5,10-11H,6-9,12H2,1H3
InChIKeyWNNCTVQLIJVDTI-UHFFFAOYSA-N
MW488.33 g/mol
LogP2.97
Rot. Bonds6

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

(3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2684559) has the molecular formula C19H19BrFNO6S and a molecular weight of 488.33 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2684559
Molecular FormulaC19H19BrFNO6S
Molecular Weight488.33 g/mol
Exact Mass487.01
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIInChI=1S/C19H19BrFNO6S/c1-26-17-5-2-13(10-16(17)21)12-28-19(23)14-3-4-15(20)18(11-14)29(24,25)22-6-8-27-9-7-22/h2-5,10-11H,6-9,12H2,1H3
InChIKeyWNNCTVQLIJVDTI-UHFFFAOYSA-N
XLogP2.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Bromophenyl 4-methyl-3-(4-morpholinylsulfonyl)benzoate
CID 1124172
(3-Fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2631185
2-(2-Fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 3952581
(4-Methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 7438553
(3-Fluoro-4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 16269211
(4-Bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24819894
3-(Morpholine-4-sulfonyl)-benzoic acid 4-bromo-phenyl ester
CID 1116102
(3-Fluoro-4-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628457
2-(2-Fluorophenoxy)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3995185
[2-(4-Bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4254980
(4-Bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24982034
(4-Methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4798351

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 2684559) is (3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WNNCTVQLIJVDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO6S/c1-26-17-5-2-13(10-16(17)21)12-28-19(23)14-3-4-15(20)18(11-14)29(24,25)22-6-8-27-9-7-22/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
(3-fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 488.33 g/mol, XLogP of 2.97, 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-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2684559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).