3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride

C13H16ClNO4S — CID 82921237

IUPAC3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
SMILESC=CCNC(=O)COc1c(C)cc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-4-5-15-12(16)8-19-13-10(3)6-9(2)7-11(13)20(14,17)18/h4,6-7H,1,5,8H2,2-3H3,(H,15,16)
InChIKeyLRFGEBMCYMZGPL-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.91
Rot. Bonds6

About 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride

3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride (PubChem CID 82921237) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
PubChem CID82921237
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
SMILESC=CCNC(=O)COc1c(C)cc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-4-5-15-12(16)8-19-13-10(3)6-9(2)7-11(13)20(14,17)18/h4,6-7H,1,5,8H2,2-3H3,(H,15,16)
InChIKeyLRFGEBMCYMZGPL-UHFFFAOYSA-N
XLogP1.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911939
2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911938
2-(2,6-dimethyl-4-sulfamoylphenoxy)-N-prop-2-enylacetamide
CID 82911199
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82915892
2-(3,5-dimethyl-4-sulfamoylphenoxy)-N-prop-2-enylacetamide
CID 82914433
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide
CID 112619909
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide
CID 82915793
N-(2-amino-2-methylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 119628968
2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911960
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
CID 83157191

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride (CID 82921237) is 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride is C=CCNC(=O)COc1c(C)cc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride?
The InChIKey is LRFGEBMCYMZGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-4-5-15-12(16)8-19-13-10(3)6-9(2)7-11(13)20(14,17)18/h4,6-7H,1,5,8H2,2-3H3,(H,15,16).
What are the key properties of 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride?
3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82921237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).