ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate

C18H19NO5S — CID 102346902

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-3-24-18(21)16(17(20)14-7-5-4-6-8-14)19-25(22,23)15-11-9-13(2)10-12-15/h4-12,16,19H,3H2,1-2H3
InChIKeyZPFQIHOUIOGLTI-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.09
Rot. Bonds7

About ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate

ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate (PubChem CID 102346902) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
PubChem CID102346902
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-3-24-18(21)16(17(20)14-7-5-4-6-8-14)19-25(22,23)15-11-9-13(2)10-12-15/h4-12,16,19H,3H2,1-2H3
InChIKeyZPFQIHOUIOGLTI-UHFFFAOYSA-N
XLogP2.09
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
(1-Oxo-1-phenylpropan-2-yl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3442790
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 5038753
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
1-Benzoylpropyl [(phenylsulfonyl)amino]acetate
CID 3835905
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone
CID 53382890
2-(4-methylphenyl)-2-oxoethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 1620052
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 16273339
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone
CID 53384069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate (CID 102346902) is ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate?
The InChIKey is ZPFQIHOUIOGLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-24-18(21)16(17(20)14-7-5-4-6-8-14)19-25(22,23)15-11-9-13(2)10-12-15/h4-12,16,19H,3H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate?
ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate has a molecular weight of 361.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 102346902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).