methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate

C13H14N2O4S — CID 100945410

IUPACmethyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate
SMILESC#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H14N2O4S/c1-4-8-11(13(16)19-3)15(5-2)20(17,18)12-9-6-7-10-14-12/h2,4,6-7,9-11H,1,8H2,3H3/t11-/m0/s1
InChIKeyYDGZMGZABJHKFD-NSHDSACASA-N
MW294.33 g/mol
LogP0.78
Rot. Bonds6

About methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate

methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate (PubChem CID 100945410) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate
PubChem CID100945410
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate
SMILESC#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H14N2O4S/c1-4-8-11(13(16)19-3)15(5-2)20(17,18)12-9-6-7-10-14-12/h2,4,6-7,9-11H,1,8H2,3H3/t11-/m0/s1
InChIKeyYDGZMGZABJHKFD-NSHDSACASA-N
XLogP0.78
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(pyridin-2-ylsulfonyl)amino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate (CID 100945410) is methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate is C#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccccn1.
What is the InChIKey of methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate?
The InChIKey is YDGZMGZABJHKFD-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-4-8-11(13(16)19-3)15(5-2)20(17,18)12-9-6-7-10-14-12/h2,4,6-7,9-11H,1,8H2,3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate?
methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate has a molecular weight of 294.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[ethynyl(pyridin-2-ylsulfonyl)amino]pent-4-enoate is sourced from PubChem (CID 100945410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).