4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride

C13H15ClN2O4S — CID 82911677

IUPAC4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCC(=O)NCCC#N
InChIInChI=1S/C13H15ClN2O4S/c1-9-6-11(21(14,18)19)7-10(2)13(9)20-8-12(17)16-5-3-4-15/h6-7H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyHLFPXQSLDRSKLI-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.64
Rot. Bonds6

About 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride (PubChem CID 82911677) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
PubChem CID82911677
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCC(=O)NCCC#N
InChIInChI=1S/C13H15ClN2O4S/c1-9-6-11(21(14,18)19)7-10(2)13(9)20-8-12(17)16-5-3-4-15/h6-7H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyHLFPXQSLDRSKLI-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-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
CID 82912151
N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide
CID 82915793
4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82910359
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 28897847
3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911319
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921031
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82917868

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride (CID 82911677) is 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCC(=O)NCCC#N.
What is the InChIKey of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The InChIKey is HLFPXQSLDRSKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-9-6-11(21(14,18)19)7-10(2)13(9)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]-3,5-dimethylbenzenesulfonyl chloride?
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-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]-3,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82911677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).