methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate

C14H17NO4S — CID 59943607

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate
SMILESCC#CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H17NO4S/c1-4-5-6-13(14(16)19-3)15-20(17,18)12-9-7-11(2)8-10-12/h7-10,13,15H,6H2,1-3H3
InChIKeyMDENLRVEDFBCIZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate

methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate (PubChem CID 59943607) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate
PubChem CID59943607
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate
SMILESCC#CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H17NO4S/c1-4-5-6-13(14(16)19-3)15-20(17,18)12-9-7-11(2)8-10-12/h7-10,13,15H,6H2,1-3H3
InChIKeyMDENLRVEDFBCIZ-UHFFFAOYSA-N
XLogP1.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate (CID 59943607) is methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate is CC#CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate?
The InChIKey is MDENLRVEDFBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-4-5-6-13(14(16)19-3)15-20(17,18)12-9-7-11(2)8-10-12/h7-10,13,15H,6H2,1-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate?
methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate has a molecular weight of 295.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate is sourced from PubChem (CID 59943607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).