ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate

C17H21NO5S — CID 101053119

IUPACethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H]1CCC=CC1=O
InChIInChI=1S/C17H21NO5S/c1-3-23-17(20)16(14-6-4-5-7-15(14)19)18-24(21,22)13-10-8-12(2)9-11-13/h5,7-11,14,16,18H,3-4,6H2,1-2H3/t14-,16-/m0/s1
InChIKeyQYEHWXOBLRTKBL-HOCLYGCPSA-N
MW351.42 g/mol
LogP1.74
Rot. Bonds6

About ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate

ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate (PubChem CID 101053119) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate
PubChem CID101053119
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H]1CCC=CC1=O
InChIInChI=1S/C17H21NO5S/c1-3-23-17(20)16(14-6-4-5-7-15(14)19)18-24(21,22)13-10-8-12(2)9-11-13/h5,7-11,14,16,18H,3-4,6H2,1-2H3/t14-,16-/m0/s1
InChIKeyQYEHWXOBLRTKBL-HOCLYGCPSA-N
XLogP1.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
4-methyl-N-(16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023259
4-methyl-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023387
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
N-Tosyllysine methyl ester
CID 188322
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515
Ethyl 2-{[(4-methylphenyl)sulfonyl]amino}-5-hexenoate
CID 3587826
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
methyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 728668

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate (CID 101053119) is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H]1CCC=CC1=O.
What is the InChIKey of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate?
The InChIKey is QYEHWXOBLRTKBL-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-23-17(20)16(14-6-4-5-7-15(14)19)18-24(21,22)13-10-8-12(2)9-11-13/h5,7-11,14,16,18H,3-4,6H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate?
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate has a molecular weight of 351.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 101053119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).