[(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C20H20Cl3FN2O5S — CID 98406435

IUPAC[(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3FN2O5S/c1-10(2)18(26-32(29,30)17-7-5-4-6-15(17)24)20(28)31-11(3)19(27)25-16-9-13(22)12(21)8-14(16)23/h4-11,18,26H,1-3H3,(H,25,27)/t11-,18+/m1/s1
InChIKeyPMXRVTTYDWYOSF-ZMZPIMSZSA-N
MW525.81 g/mol
LogP4.66
Rot. Bonds8

About [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

[(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 98406435) has the molecular formula C20H20Cl3FN2O5S and a molecular weight of 525.81 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID98406435
Molecular FormulaC20H20Cl3FN2O5S
Molecular Weight525.81 g/mol
Exact Mass524.01
IUPAC Name[(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3FN2O5S/c1-10(2)18(26-32(29,30)17-7-5-4-6-15(17)24)20(28)31-11(3)19(27)25-16-9-13(22)12(21)8-14(16)23/h4-11,18,26H,1-3H3,(H,25,27)/t11-,18+/m1/s1
InChIKeyPMXRVTTYDWYOSF-ZMZPIMSZSA-N
XLogP4.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.81
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 55349064
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 40833990
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 55937923
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 3501692
(2S)-2-[(2-fluorophenyl)methyl-methylamino]-N-(2,4,5-trichlorophenyl)propanamide
CID 2498448
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 61112475
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 98406435) is [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is PMXRVTTYDWYOSF-ZMZPIMSZSA-N. The full InChI is InChI=1S/C20H20Cl3FN2O5S/c1-10(2)18(26-32(29,30)17-7-5-4-6-15(17)24)20(28)31-11(3)19(27)25-16-9-13(22)12(21)8-14(16)23/h4-11,18,26H,1-3H3,(H,25,27)/t11-,18+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
[(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 525.81 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 98406435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).