methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate

C18H19NO4S — CID 134875266

IUPACmethyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate
SMILESC=C(C)C#CN(CCC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-15(2)12-14-19(13-6-5-7-18(20)23-4)24(21,22)17-10-8-16(3)9-11-17/h8-11H,1,6,13H2,2-4H3
InChIKeyLVWNWMZLIBYXJD-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.09
Rot. Bonds4

About methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate

methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate (PubChem CID 134875266) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate.

Molecular Properties

Compound Namemethyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate
PubChem CID134875266
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate
SMILESC=C(C)C#CN(CCC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-15(2)12-14-19(13-6-5-7-18(20)23-4)24(21,22)17-10-8-16(3)9-11-17/h8-11H,1,6,13H2,2-4H3
InChIKeyLVWNWMZLIBYXJD-UHFFFAOYSA-N
XLogP2.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate?
The IUPAC name of methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate (CID 134875266) is methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate.
What is the SMILES notation for methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate?
The canonical SMILES for methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate is C=C(C)C#CN(CCC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate?
The InChIKey is LVWNWMZLIBYXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-15(2)12-14-19(13-6-5-7-18(20)23-4)24(21,22)17-10-8-16(3)9-11-17/h8-11H,1,6,13H2,2-4H3.
What are the key properties of methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate?
methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate has a molecular weight of 345.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate is sourced from PubChem (CID 134875266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).