[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C19H20ClFN2O5S — CID 55324744

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN2O5S/c1-12(2)18(23-29(26,27)16-6-4-3-5-15(16)21)19(25)28-11-17(24)22-14-9-7-13(20)8-10-14/h3-10,12,18,23H,11H2,1-2H3,(H,22,24)
InChIKeyDLLFHFSBAWWPOH-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.96
Rot. Bonds8

About [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55324744) has the molecular formula C19H20ClFN2O5S and a molecular weight of 442.90 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55324744
Molecular FormulaC19H20ClFN2O5S
Molecular Weight442.90 g/mol
Exact Mass442.08
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN2O5S/c1-12(2)18(23-29(26,27)16-6-4-3-5-15(16)21)19(25)28-11-17(24)22-14-9-7-13(20)8-10-14/h3-10,12,18,23H,11H2,1-2H3,(H,22,24)
InChIKeyDLLFHFSBAWWPOH-UHFFFAOYSA-N
XLogP2.96
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927425
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2551031
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849406
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324470
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55936612
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55928747
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 2404794
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849451

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55324744) is [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is DLLFHFSBAWWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O5S/c1-12(2)18(23-29(26,27)16-6-4-3-5-15(16)21)19(25)28-11-17(24)22-14-9-7-13(20)8-10-14/h3-10,12,18,23H,11H2,1-2H3,(H,22,24).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 442.90 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55324744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).