ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C18H19NO4S — CID 90679314

IUPACethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESC=COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/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/h3-12,17,19H,1,13H2,2H3/t17-/m0/s1
InChIKeyZTOXSFTVHNDPCS-KRWDZBQOSA-N
MW345.42 g/mol
LogP2.57
Rot. Bonds7

About ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 90679314) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID90679314
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESC=COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/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/h3-12,17,19H,1,13H2,2H3/t17-/m0/s1
InChIKeyZTOXSFTVHNDPCS-KRWDZBQOSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 90679314) is ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is C=COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is ZTOXSFTVHNDPCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO4S/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/h3-12,17,19H,1,13H2,2H3/t17-/m0/s1.
What are the key properties of ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 90679314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).