5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride

C12H16ClNO4S — CID 65368514

IUPAC5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
SMILESCOCCNC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C
InChIInChI=1S/C12H16ClNO4S/c1-8-6-9(2)11(19(13,16)17)7-10(8)12(15)14-4-5-18-3/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyOQESTNMFLFQCSD-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.61
Rot. Bonds5

About 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride

5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride (PubChem CID 65368514) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
PubChem CID65368514
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
SMILESCOCCNC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C
InChIInChI=1S/C12H16ClNO4S/c1-8-6-9(2)11(19(13,16)17)7-10(8)12(15)14-4-5-18-3/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyOQESTNMFLFQCSD-UHFFFAOYSA-N
XLogP1.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(2-methoxyethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65368654
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396135
5-(2-methoxyethylcarbamoyl)-2-methylfuran-3-sulfonyl chloride
CID 65368796
5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65396599
5-amino-N-[3-(2-methoxyethylamino)-3-oxopropyl]-2,4-dimethylbenzamide
CID 102705898
5-(hexan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65396813
2-ethyl-5-(2-methoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65368607
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65398563
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride?
The IUPAC name of 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride (CID 65368514) is 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride is COCCNC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C.
What is the InChIKey of 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride?
The InChIKey is OQESTNMFLFQCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8-6-9(2)11(19(13,16)17)7-10(8)12(15)14-4-5-18-3/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride?
5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride has a molecular weight of 305.78 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 65368514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).