2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate

C14H19NO4S — CID 19000259

IUPAC2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate
SMILESC=C(C)C(=O)N(C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-11(2)14(16)15(4)9-10-19-20(17,18)13-7-5-12(3)6-8-13/h5-8H,1,9-10H2,2-4H3
InChIKeyOUPMAFPUPORZSX-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.73
Rot. Bonds6

About 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate

2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate (PubChem CID 19000259) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate
PubChem CID19000259
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate
SMILESC=C(C)C(=O)N(C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-11(2)14(16)15(4)9-10-19-20(17,18)13-7-5-12(3)6-8-13/h5-8H,1,9-10H2,2-4H3
InChIKeyOUPMAFPUPORZSX-UHFFFAOYSA-N
XLogP1.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate
CID 159321450
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
CID 87508306
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate (CID 19000259) is 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate is C=C(C)C(=O)N(C)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate?
The InChIKey is OUPMAFPUPORZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11(2)14(16)15(4)9-10-19-20(17,18)13-7-5-12(3)6-8-13/h5-8H,1,9-10H2,2-4H3.
What are the key properties of 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate?
2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate has a molecular weight of 297.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19000259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).