2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C20H22FNO6S — CID 2506192

IUPAC2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C20H22FNO6S/c1-15-3-2-4-17(13-15)27-11-12-28-20(23)16-5-6-18(21)19(14-16)29(24,25)22-7-9-26-10-8-22/h2-6,13-14H,7-12H2,1H3
InChIKeyJFDOWFUQKKXGHB-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.39
Rot. Bonds7

About 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2506192) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2506192
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C20H22FNO6S/c1-15-3-2-4-17(13-15)27-11-12-28-20(23)16-5-6-18(21)19(14-16)29(24,25)22-7-9-26-10-8-22/h2-6,13-14H,7-12H2,1H3
InChIKeyJFDOWFUQKKXGHB-UHFFFAOYSA-N
XLogP2.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
2-(4-methylphenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2652455
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394636
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2673628
2-(4-fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 7699330
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2464166

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2506192) is 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is Cc1cccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is JFDOWFUQKKXGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6S/c1-15-3-2-4-17(13-15)27-11-12-28-20(23)16-5-6-18(21)19(14-16)29(24,25)22-7-9-26-10-8-22/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 423.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2506192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).