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

C13H15ClN2O4S — CID 82912151

IUPAC4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
SMILESCc1cc(OCC(=O)NCCC#N)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H15ClN2O4S/c1-9-6-11(7-10(2)13(9)21(14,18)19)20-8-12(17)16-5-3-4-15/h6-7H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyPBZOSRVOFHRROB-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.64
Rot. Bonds6

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

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride (PubChem CID 82912151) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
PubChem CID82912151
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
SMILESCc1cc(OCC(=O)NCCC#N)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H15ClN2O4S/c1-9-6-11(7-10(2)13(9)21(14,18)19)20-8-12(17)16-5-3-4-15/h6-7H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyPBZOSRVOFHRROB-UHFFFAOYSA-N
XLogP1.64
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.64
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-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
CID 82911967
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911677
2-(4-chlorosulfonyl-3,5-dimethylphenoxy)acetate
CID 22479344
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide
CID 82915793
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795043
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide
CID 24700275
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63062702

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride (CID 82912151) is 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride is Cc1cc(OCC(=O)NCCC#N)cc(C)c1S(=O)(=O)Cl.
What is the InChIKey of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride?
The InChIKey is PBZOSRVOFHRROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-9-6-11(7-10(2)13(9)21(14,18)19)20-8-12(17)16-5-3-4-15/h6-7H,3,5,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride?
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride has a molecular weight of 330.79 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82912151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).