ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate

C31H28N2O6S — CID 166446804

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate
SMILESCCOC(=O)C(C)(NS(=O)(=O)c1ccc(C)cc1)C1(c2cccc3ccccc23)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C31H28N2O6S/c1-4-38-28(34)30(3,33-40(36,37)24-19-17-21(2)18-20-24)31(26-16-10-14-22-11-8-9-15-25(22)26)29(35)39-27(32-31)23-12-6-5-7-13-23/h5-20,33H,4H2,1-3H3
InChIKeyGLPDRWFUEHJBLT-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.65
Rot. Bonds8

About ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate (PubChem CID 166446804) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate
PubChem CID166446804
Molecular FormulaC31H28N2O6S
Molecular Weight556.64 g/mol
Exact Mass556.17
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate
SMILESCCOC(=O)C(C)(NS(=O)(=O)c1ccc(C)cc1)C1(c2cccc3ccccc23)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C31H28N2O6S/c1-4-38-28(34)30(3,33-40(36,37)24-19-17-21(2)18-20-24)31(26-16-10-14-22-11-8-9-15-25(22)26)29(35)39-27(32-31)23-12-6-5-7-13-23/h5-20,33H,4H2,1-3H3
InChIKeyGLPDRWFUEHJBLT-UHFFFAOYSA-N
XLogP4.65
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
CID 134949166
ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl (2S,3E)-2-methyl-3-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylpropanoate
CID 92527840
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
[(4-methylphenyl)sulfonylamino] naphthalene-1-carboxylate
CID 174784380
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
ethyl (2R)-2-(benzenesulfonamido)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7164469
ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462808
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate (CID 166446804) is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate is CCOC(=O)C(C)(NS(=O)(=O)c1ccc(C)cc1)C1(c2cccc3ccccc23)N=C(c2ccccc2)OC1=O.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate?
The InChIKey is GLPDRWFUEHJBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-4-38-28(34)30(3,33-40(36,37)24-19-17-21(2)18-20-24)31(26-16-10-14-22-11-8-9-15-25(22)26)29(35)39-27(32-31)23-12-6-5-7-13-23/h5-20,33H,4H2,1-3H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate?
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate has a molecular weight of 556.64 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(4-naphthalen-1-yl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanoate is sourced from PubChem (CID 166446804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).