[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C18H19FN2O5S — CID 2110230

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O5S/c1-13-2-8-16(9-3-13)27(24,25)21-11-18(23)26-12-17(22)20-10-14-4-6-15(19)7-5-14/h2-9,21H,10-12H2,1H3,(H,20,22)
InChIKeyWKTUWGAVNVWKLD-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.27
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2110230) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID2110230
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O5S/c1-13-2-8-16(9-3-13)27(24,25)21-11-18(23)26-12-17(22)20-10-14-4-6-15(19)7-5-14/h2-9,21H,10-12H2,1H3,(H,20,22)
InChIKeyWKTUWGAVNVWKLD-UHFFFAOYSA-N
XLogP1.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 2110230) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is WKTUWGAVNVWKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-13-2-8-16(9-3-13)27(24,25)21-11-18(23)26-12-17(22)20-10-14-4-6-15(19)7-5-14/h2-9,21H,10-12H2,1H3,(H,20,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 394.42 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2110230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).