[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate

C19H21FN2O5S — CID 9068321

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C19H21FN2O5S/c1-4-21-18(23)13(3)27-19(24)15-7-5-6-8-16(15)22-28(25,26)17-10-9-14(20)11-12(17)2/h5-11,13,22H,4H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyWEKQEJIRHXNQEP-ZDUSSCGKSA-N
MW408.45 g/mol
LogP2.62
Rot. Bonds7

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate (PubChem CID 9068321) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
PubChem CID9068321
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C19H21FN2O5S/c1-4-21-18(23)13(3)27-19(24)15-7-5-6-8-16(15)22-28(25,26)17-10-9-14(20)11-12(17)2/h5-11,13,22H,4H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyWEKQEJIRHXNQEP-ZDUSSCGKSA-N
XLogP2.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 18198922
(1-amino-1-oxopropan-2-yl) 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 55316027
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 8762838
propan-2-yl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 16619625
2-oxopropyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569504
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 55390190
N-[2-(ethylamino)ethyl]-2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 119504864
2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-(methylamino)propyl]benzamide
CID 120829039
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569341
N-(3-amino-2-methylpropyl)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 119998287
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569537
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569608

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate (CID 9068321) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate is CCNC(=O)[C@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?
The InChIKey is WEKQEJIRHXNQEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-4-21-18(23)13(3)27-19(24)15-7-5-6-8-16(15)22-28(25,26)17-10-9-14(20)11-12(17)2/h5-11,13,22H,4H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 9068321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).