[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

C19H21FN2O5S — CID 9320873

IUPAC[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C19H21FN2O5S/c1-12(14-7-9-16(20)10-8-14)22-18(23)13(2)27-19(24)15-5-4-6-17(11-15)28(25,26)21-3/h4-13,21H,1-3H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyNKTPIUONEWKFRC-OLZOCXBDSA-N
MW408.45 g/mol
LogP2.16
Rot. Bonds7

About [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (PubChem CID 9320873) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
PubChem CID9320873
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C19H21FN2O5S/c1-12(14-7-9-16(20)10-8-14)22-18(23)13(2)27-19(24)15-5-4-6-17(11-15)28(25,26)21-3/h4-13,21H,1-3H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyNKTPIUONEWKFRC-OLZOCXBDSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55315584
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2646873
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975429
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975428
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768294
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
CID 42968876
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33059231

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (CID 9320873) is [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)c1.
What is the InChIKey of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The InChIKey is NKTPIUONEWKFRC-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-12(14-7-9-16(20)10-8-14)22-18(23)13(2)27-19(24)15-5-4-6-17(11-15)28(25,26)21-3/h4-13,21H,1-3H3,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 9320873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).