methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

C18H21NO5S — CID 11739994

IUPACmethyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCOC(=O)C#CCN(CC1=CCOCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO5S/c1-15-5-7-17(8-6-15)25(21,22)19(11-3-4-18(20)23-2)14-16-9-12-24-13-10-16/h5-9H,10-14H2,1-2H3
InChIKeyPAIQKZFHTLGLCH-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.51
Rot. Bonds5

About methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (PubChem CID 11739994) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
PubChem CID11739994
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCOC(=O)C#CCN(CC1=CCOCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO5S/c1-15-5-7-17(8-6-15)25(21,22)19(11-3-4-18(20)23-2)14-16-9-12-24-13-10-16/h5-9H,10-14H2,1-2H3
InChIKeyPAIQKZFHTLGLCH-UHFFFAOYSA-N
XLogP1.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The IUPAC name of methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (CID 11739994) is methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.
What is the SMILES notation for methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The canonical SMILES for methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is COC(=O)C#CCN(CC1=CCOCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The InChIKey is PAIQKZFHTLGLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-15-5-7-17(8-6-15)25(21,22)19(11-3-4-18(20)23-2)14-16-9-12-24-13-10-16/h5-9H,10-14H2,1-2H3.
What are the key properties of methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate has a molecular weight of 363.44 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is sourced from PubChem (CID 11739994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).