4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride

C12H16ClNO5S — CID 82917868

IUPAC4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
SMILESCOCCNC(=O)COc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H16ClNO5S/c1-9-7-10(20(13,16)17)3-4-11(9)19-8-12(15)14-5-6-18-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyKGBCHAMNRYLGFH-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.06
Rot. Bonds7

About 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride

4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride (PubChem CID 82917868) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
PubChem CID82917868
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
SMILESCOCCNC(=O)COc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H16ClNO5S/c1-9-7-10(20(13,16)17)3-4-11(9)19-8-12(15)14-5-6-18-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyKGBCHAMNRYLGFH-UHFFFAOYSA-N
XLogP1.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911319
N-(2-methoxyethyl)-2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 126385177
2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 2276597
3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82917075
N-(2-methoxyethyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072497
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
CID 82911967
3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911316
N-(3-methylbutyl)-2-(2-methyl-4-sulfamoylphenoxy)acetamide
CID 82910962
4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
CID 103178206
2-(4-acetyl-2-methylphenoxy)-N-(3-methoxypropyl)acetamide
CID 115610415
2-(2,3-dimethyl-4-sulfamoylphenoxy)-N-(2-methoxyethyl)acetamide
CID 82913296
2-(2,4-dimethylphenoxy)-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 134029702

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride (CID 82917868) is 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride is COCCNC(=O)COc1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride?
The InChIKey is KGBCHAMNRYLGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-9-7-10(20(13,16)17)3-4-11(9)19-8-12(15)14-5-6-18-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride?
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride has a molecular weight of 321.78 g/mol, XLogP of 1.06, 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]-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82917868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).