4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride

C13H18ClNO5S — CID 82911967

IUPAC4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
SMILESCOCCNC(=O)COc1cc(C)c(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C13H18ClNO5S/c1-9-6-11(7-10(2)13(9)21(14,17)18)20-8-12(16)15-4-5-19-3/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyXOQXENWIMXALGC-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.37
Rot. Bonds7

About 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride

4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride (PubChem CID 82911967) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
PubChem CID82911967
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
SMILESCOCCNC(=O)COc1cc(C)c(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C13H18ClNO5S/c1-9-6-11(7-10(2)13(9)21(14,17)18)20-8-12(16)15-4-5-19-3/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyXOQXENWIMXALGC-UHFFFAOYSA-N
XLogP1.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
CID 82912151
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82917868
2-(4-fluoro-3-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 81421514
2-(4-chlorosulfonyl-3,5-dimethylphenoxy)acetate
CID 22479344
2-(4-hydroxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 61485470
2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 2276597
N-(3-methoxypropyl)-2-(3-methyl-4-sulfamoylphenoxy)acetamide
CID 82917921
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 19174002
N-(2-methoxyethyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]acetamide
CID 24517119
2-(3-butoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 4733178
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-(2-methoxyethyl)acetamide
CID 61485623
2-(2-amino-4,6-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 62098346

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride (CID 82911967) is 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride is COCCNC(=O)COc1cc(C)c(S(=O)(=O)Cl)c(C)c1.
What is the InChIKey of 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride?
The InChIKey is XOQXENWIMXALGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-9-6-11(7-10(2)13(9)21(14,17)18)20-8-12(16)15-4-5-19-3/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride?
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride has a molecular weight of 335.81 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82911967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).