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

C18H21NO4S — CID 7188139

IUPACethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-3-23-18(20)17(13-15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3/t17-/m1/s1
InChIKeyLGXJTEHSIUEUBX-QGZVFWFLSA-N
MW347.44 g/mol
LogP2.45
Rot. Bonds7

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

ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 7188139) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID7188139
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-3-23-18(20)17(13-15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3/t17-/m1/s1
InChIKeyLGXJTEHSIUEUBX-QGZVFWFLSA-N
XLogP2.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 7188139) is ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is LGXJTEHSIUEUBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-23-18(20)17(13-15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 347.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 7188139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).