(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

C19H20FNO5S — CID 2630914

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F
InChIInChI=1S/C19H20FNO5S/c1-25-18-9-4-14(12-17(18)20)13-26-19(22)15-5-7-16(8-6-15)27(23,24)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyLHMRYBPPMFDNTO-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.98
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2630914) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2630914
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F
InChIInChI=1S/C19H20FNO5S/c1-25-18-9-4-14(12-17(18)20)13-26-19(22)15-5-7-16(8-6-15)27(23,24)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyLHMRYBPPMFDNTO-UHFFFAOYSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55669482
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7752969
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55307859
(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
CID 18082239
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2630914) is (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is LHMRYBPPMFDNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5S/c1-25-18-9-4-14(12-17(18)20)13-26-19(22)15-5-7-16(8-6-15)27(23,24)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2630914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).