[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C22H25FN2O7S — CID 4845868

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H25FN2O7S/c1-30-19-7-4-17(14-20(19)33(28,29)25-10-12-31-13-11-25)22(27)32-15-21(26)24-9-8-16-2-5-18(23)6-3-16/h2-7,14H,8-13,15H2,1H3,(H,24,26)
InChIKeyNWELMRUSUDLLMJ-UHFFFAOYSA-N
MW480.51 g/mol
LogP1.37
Rot. Bonds9

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4845868) has the molecular formula C22H25FN2O7S and a molecular weight of 480.51 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4845868
Molecular FormulaC22H25FN2O7S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H25FN2O7S/c1-30-19-7-4-17(14-20(19)33(28,29)25-10-12-31-13-11-25)22(27)32-15-21(26)24-9-8-16-2-5-18(23)6-3-16/h2-7,14H,8-13,15H2,1H3,(H,24,26)
InChIKeyNWELMRUSUDLLMJ-UHFFFAOYSA-N
XLogP1.37
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 4845868) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NWELMRUSUDLLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O7S/c1-30-19-7-4-17(14-20(19)33(28,29)25-10-12-31-13-11-25)22(27)32-15-21(26)24-9-8-16-2-5-18(23)6-3-16/h2-7,14H,8-13,15H2,1H3,(H,24,26).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 480.51 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4845868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).