[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate

C14H19FN2O5S — CID 7954138

IUPAC[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
SMILESCCCCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O5S/c1-2-3-8-16-13(18)10-22-14(19)9-17-23(20,21)12-6-4-11(15)5-7-12/h4-7,17H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyKXEYNUFOJAJLKZ-UHFFFAOYSA-N
MW346.38 g/mol
LogP0.56
Rot. Bonds9

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

[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate (PubChem CID 7954138) has the molecular formula C14H19FN2O5S and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
PubChem CID7954138
Molecular FormulaC14H19FN2O5S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
SMILESCCCCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O5S/c1-2-3-8-16-13(18)10-22-14(19)9-17-23(20,21)12-6-4-11(15)5-7-12/h4-7,17H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyKXEYNUFOJAJLKZ-UHFFFAOYSA-N
XLogP0.56
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954051
N-butyl-2-[(4-tert-butylphenyl)sulfonylamino]acetamide
CID 112990709
[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55420502
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(benzenesulfonamido)acetate
CID 8842159
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954053
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 41350542
N-butyl-2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]acetamide
CID 46501725
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954163
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317040
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8939256
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954284

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate (CID 7954138) is [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate is CCCCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate?
The InChIKey is KXEYNUFOJAJLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5S/c1-2-3-8-16-13(18)10-22-14(19)9-17-23(20,21)12-6-4-11(15)5-7-12/h4-7,17H,2-3,8-10H2,1H3,(H,16,18).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate?
[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate has a molecular weight of 346.38 g/mol, XLogP of 0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7954138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).