(2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one

C13H16N2O4S — CID 704745

IUPAC(2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one
SMILESCS(=O)(=O)C1=C(O)C(=O)N(CCN)[C@H]1c1ccccc1
InChIInChI=1S/C13H16N2O4S/c1-20(18,19)12-10(9-5-3-2-4-6-9)15(8-7-14)13(17)11(12)16/h2-6,10,16H,7-8,14H2,1H3/t10-/m0/s1
InChIKeyPVLFOQYGJCBBPV-JTQLQIEISA-N
MW296.35 g/mol
LogP0.34
Rot. Bonds4

About (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one

(2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one (PubChem CID 704745) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one
PubChem CID704745
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one
SMILESCS(=O)(=O)C1=C(O)C(=O)N(CCN)[C@H]1c1ccccc1
InChIInChI=1S/C13H16N2O4S/c1-20(18,19)12-10(9-5-3-2-4-6-9)15(8-7-14)13(17)11(12)16/h2-6,10,16H,7-8,14H2,1H3/t10-/m0/s1
InChIKeyPVLFOQYGJCBBPV-JTQLQIEISA-N
XLogP0.34
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
(2S)-4-hydroxy-3-methylsulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 802741
aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one
CID 3243559
(2S)-1-benzyl-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyrrol-5-one
CID 95052540
3-acetyl-1-(2-aminoethyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 43859707
3-(benzenesulfonyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 53017709
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695
4-hydroxy-3-(4-methylphenyl)-2-phenyl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 50774152
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one (CID 704745) is (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one is CS(=O)(=O)C1=C(O)C(=O)N(CCN)[C@H]1c1ccccc1.
What is the InChIKey of (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one?
The InChIKey is PVLFOQYGJCBBPV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20(18,19)12-10(9-5-3-2-4-6-9)15(8-7-14)13(17)11(12)16/h2-6,10,16H,7-8,14H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one?
(2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one has a molecular weight of 296.35 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 704745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).