prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate

C13H15NO4S — CID 13248131

IUPACprop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate
SMILESC#CCOC(=O)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H15NO4S/c1-5-6-18-13(15)14-19(16,17)12-10(3)7-9(2)8-11(12)4/h1,7-8H,6H2,2-4H3,(H,14,15)
InChIKeyURJONLOHFLHMKY-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.66
Rot. Bonds3

About prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate

prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate (PubChem CID 13248131) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate
PubChem CID13248131
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Nameprop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate
SMILESC#CCOC(=O)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H15NO4S/c1-5-6-18-13(15)14-19(16,17)12-10(3)7-9(2)8-11(12)4/h1,7-8H,6H2,2-4H3,(H,14,15)
InChIKeyURJONLOHFLHMKY-UHFFFAOYSA-N
XLogP1.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl N-chlorosulfonylcarbamate
CID 55280788
CID 156858995
CID 156858995
methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 141030376
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 16578360
(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid
CID 91620907
2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate
CID 88764113
N-ethyl-2,4,6-trimethylbenzenesulfonamide;molecular hydrogen
CID 142348370
2-amino-1-(2,4,6-trimethylphenyl)sulfonylethanol
CID 117037386
(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
CID 154216478
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 61263608

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate?
The IUPAC name of prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate (CID 13248131) is prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate.
What is the SMILES notation for prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate?
The canonical SMILES for prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate is C#CCOC(=O)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate?
The InChIKey is URJONLOHFLHMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-5-6-18-13(15)14-19(16,17)12-10(3)7-9(2)8-11(12)4/h1,7-8H,6H2,2-4H3,(H,14,15).
What are the key properties of prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate?
prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate has a molecular weight of 281.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate is sourced from PubChem (CID 13248131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).