methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate

C15H17NO4S — CID 11055918

IUPACmethyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILESC#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO4S/c1-5-7-14(15(17)20-4)16(6-2)21(18,19)13-10-8-12(3)9-11-13/h2,5,8-11,14H,1,7H2,3-4H3/t14-/m0/s1
InChIKeyOYDSFGUNEJYUPT-AWEZNQCLSA-N
MW307.37 g/mol
LogP1.69
Rot. Bonds6

About methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate

methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate (PubChem CID 11055918) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate
PubChem CID11055918
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILESC#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO4S/c1-5-7-14(15(17)20-4)16(6-2)21(18,19)13-10-8-12(3)9-11-13/h2,5,8-11,14H,1,7H2,3-4H3/t14-/m0/s1
InChIKeyOYDSFGUNEJYUPT-AWEZNQCLSA-N
XLogP1.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate (CID 11055918) is methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate is C#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate?
The InChIKey is OYDSFGUNEJYUPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-5-7-14(15(17)20-4)16(6-2)21(18,19)13-10-8-12(3)9-11-13/h2,5,8-11,14H,1,7H2,3-4H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate?
methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate has a molecular weight of 307.37 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 11055918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).