[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C19H20ClFN2O5S2 — CID 55324115

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C19H20ClFN2O5S2/c1-29-10-9-16(23-30(26,27)14-5-3-2-4-6-14)19(25)28-12-18(24)22-17-11-13(20)7-8-15(17)21/h2-8,11,16,23H,9-10,12H2,1H3,(H,22,24)
InChIKeyHYZPMKLIFPPCFZ-UHFFFAOYSA-N
MW474.96 g/mol
LogP3.06
Rot. Bonds10

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 55324115) has the molecular formula C19H20ClFN2O5S2 and a molecular weight of 474.96 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID55324115
Molecular FormulaC19H20ClFN2O5S2
Molecular Weight474.96 g/mol
Exact Mass474.05
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C19H20ClFN2O5S2/c1-29-10-9-16(23-30(26,27)14-5-3-2-4-6-14)19(25)28-12-18(24)22-17-11-13(20)7-8-15(17)21/h2-8,11,16,23H,9-10,12H2,1H3,(H,22,24)
InChIKeyHYZPMKLIFPPCFZ-UHFFFAOYSA-N
XLogP3.06
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4685879
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 2409511
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982765
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 41101684
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324138
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4829943
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 55324115) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is HYZPMKLIFPPCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O5S2/c1-29-10-9-16(23-30(26,27)14-5-3-2-4-6-14)19(25)28-12-18(24)22-17-11-13(20)7-8-15(17)21/h2-8,11,16,23H,9-10,12H2,1H3,(H,22,24).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 474.96 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55324115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).