[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C21H23FN2O7S — CID 2346448

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H23FN2O7S/c1-29-17-5-2-15(3-6-17)13-23-20(25)14-31-21(26)16-4-7-18(22)19(12-16)32(27,28)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25)
InChIKeyGYDRCJWLYNJJEM-UHFFFAOYSA-N
MW466.49 g/mol
LogP1.33
Rot. Bonds8

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2346448) has the molecular formula C21H23FN2O7S and a molecular weight of 466.49 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2346448
Molecular FormulaC21H23FN2O7S
Molecular Weight466.49 g/mol
Exact Mass466.12
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H23FN2O7S/c1-29-17-5-2-15(3-6-17)13-23-20(25)14-31-21(26)16-4-7-18(22)19(12-16)32(27,28)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25)
InChIKeyGYDRCJWLYNJJEM-UHFFFAOYSA-N
XLogP1.33
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2346448) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GYDRCJWLYNJJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O7S/c1-29-17-5-2-15(3-6-17)13-23-20(25)14-31-21(26)16-4-7-18(22)19(12-16)32(27,28)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 466.49 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2346448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).