5-(diethylsulfamoyl)-2-methylbenzoyl chloride

C12H16ClNO3S — CID 15639076

IUPAC5-(diethylsulfamoyl)-2-methylbenzoyl chloride
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-4-14(5-2)18(16,17)10-7-6-9(3)11(8-10)12(13)15/h6-8H,4-5H2,1-3H3
InChIKeyQGGIASGPFHTHGA-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.40
Rot. Bonds5

About 5-(diethylsulfamoyl)-2-methylbenzoyl chloride

5-(diethylsulfamoyl)-2-methylbenzoyl chloride (PubChem CID 15639076) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-2-methylbenzoyl chloride.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-2-methylbenzoyl chloride
PubChem CID15639076
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name5-(diethylsulfamoyl)-2-methylbenzoyl chloride
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-4-14(5-2)18(16,17)10-7-6-9(3)11(8-10)12(13)15/h6-8H,4-5H2,1-3H3
InChIKeyQGGIASGPFHTHGA-UHFFFAOYSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylsulfamoyl)-N,N-diethyl-2-methylbenzamide
CID 78777279
N-(2-aminoethyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119382998
5-(diethylsulfamoyl)-2-methyl-N-(4-methylphenyl)benzamide
CID 8760171
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
5-(diethylsulfamoyl)-N,2-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55675449
N-(5-amino-2-methylphenyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 120569164
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
N-[(3-chlorophenyl)methyl]-5-(diethylsulfamoyl)-2-methylbenzamide
CID 9165368
2-chloro-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 3606084
N-(3-aminobutyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119496133
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
5-(diethylsulfamoyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylbenzamide
CID 87043361

Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-2-methylbenzoyl chloride?
The IUPAC name of 5-(diethylsulfamoyl)-2-methylbenzoyl chloride (CID 15639076) is 5-(diethylsulfamoyl)-2-methylbenzoyl chloride.
What is the SMILES notation for 5-(diethylsulfamoyl)-2-methylbenzoyl chloride?
The canonical SMILES for 5-(diethylsulfamoyl)-2-methylbenzoyl chloride is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Cl)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-2-methylbenzoyl chloride?
The InChIKey is QGGIASGPFHTHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-4-14(5-2)18(16,17)10-7-6-9(3)11(8-10)12(13)15/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-(diethylsulfamoyl)-2-methylbenzoyl chloride?
5-(diethylsulfamoyl)-2-methylbenzoyl chloride has a molecular weight of 289.78 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-2-methylbenzoyl chloride is sourced from PubChem (CID 15639076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).