(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate

C21H24FNO5S — CID 55307859

IUPAC(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESCOc1ccc(F)cc1COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H24FNO5S/c1-27-20-10-7-18(22)14-17(20)15-28-21(24)13-16-5-8-19(9-6-16)29(25,26)23-11-3-2-4-12-23/h5-10,14H,2-4,11-13,15H2,1H3
InChIKeyNYXJZAVKRWKHKI-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.29
Rot. Bonds7

About (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate

(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate (PubChem CID 55307859) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
PubChem CID55307859
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESCOc1ccc(F)cc1COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H24FNO5S/c1-27-20-10-7-18(22)14-17(20)15-28-21(24)13-16-5-8-19(9-6-16)29(25,26)23-11-3-2-4-12-23/h5-10,14H,2-4,11-13,15H2,1H3
InChIKeyNYXJZAVKRWKHKI-UHFFFAOYSA-N
XLogP3.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
2-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 9323178
(5-fluoro-2-methoxyphenyl)methyl 2-phenylacetate
CID 55319464
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 38010315
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-fluoro-2-methoxybenzamide
CID 31118008
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 4787017
(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7854708
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874975

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate (CID 55307859) is (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate is COc1ccc(F)cc1COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The InChIKey is NYXJZAVKRWKHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-27-20-10-7-18(22)14-17(20)15-28-21(24)13-16-5-8-19(9-6-16)29(25,26)23-11-3-2-4-12-23/h5-10,14H,2-4,11-13,15H2,1H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate has a molecular weight of 421.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate is sourced from PubChem (CID 55307859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).