[(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate

C16H17NO4S — CID 57354974

IUPAC[(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
SMILESCNC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)21-15(16(18)17-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,17,18)/t15-/m0/s1
InChIKeyZXULXMJUEFTWLC-HNNXBMFYSA-N
MW319.38 g/mol
LogP2.19
Rot. Bonds5

About [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate

[(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate (PubChem CID 57354974) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
PubChem CID57354974
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
SMILESCNC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)21-15(16(18)17-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,17,18)/t15-/m0/s1
InChIKeyZXULXMJUEFTWLC-HNNXBMFYSA-N
XLogP2.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate (CID 57354974) is [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate is CNC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate?
The InChIKey is ZXULXMJUEFTWLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)21-15(16(18)17-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,17,18)/t15-/m0/s1.
What are the key properties of [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate?
[(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate has a molecular weight of 319.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57354974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).