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

C16H17NO4S — CID 174579551

IUPAC[1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
SMILESCNC(C=O)(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-13-8-10-15(11-9-13)22(19,20)21-16(12-18,17-2)14-6-4-3-5-7-14/h3-12,17H,1-2H3
InChIKeyRAVFDYHCXVOGLP-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.97
Rot. Bonds6

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

[1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate (PubChem CID 174579551) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
PubChem CID174579551
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
SMILESCNC(C=O)(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-13-8-10-15(11-9-13)22(19,20)21-16(12-18,17-2)14-6-4-3-5-7-14/h3-12,17H,1-2H3
InChIKeyRAVFDYHCXVOGLP-UHFFFAOYSA-N
XLogP1.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
CID 172832432
CID 172832432
2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 139700681
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
CID 57244758
[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate
CID 57152218
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal
CID 123934939
(4-methylphenyl)sulfonyl-(4-tritylphenyl)azanide
CID 177423613
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
CID 87815465

Frequently Asked Questions

What is the IUPAC name of [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate (CID 174579551) is [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate is CNC(C=O)(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate?
The InChIKey is RAVFDYHCXVOGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-13-8-10-15(11-9-13)22(19,20)21-16(12-18,17-2)14-6-4-3-5-7-14/h3-12,17H,1-2H3.
What are the key properties of [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate?
[1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate has a molecular weight of 319.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 174579551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).