3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride

C12H15ClFNO4S — CID 81074339

IUPAC3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride
SMILESCCOCCN(C)C(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H15ClFNO4S/c1-3-19-5-4-15(2)12(16)9-6-10(14)8-11(7-9)20(13,17)18/h6-8H,3-5H2,1-2H3
InChIKeyHJALJODDGXJLOW-UHFFFAOYSA-N
MW323.77 g/mol
LogP1.86
Rot. Bonds6

About 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride

3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride (PubChem CID 81074339) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride
PubChem CID81074339
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride
SMILESCCOCCN(C)C(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H15ClFNO4S/c1-3-19-5-4-15(2)12(16)9-6-10(14)8-11(7-9)20(13,17)18/h6-8H,3-5H2,1-2H3
InChIKeyHJALJODDGXJLOW-UHFFFAOYSA-N
XLogP1.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[methyl(2-methylsulfonylethyl)carbamoyl]benzenesulfonyl chloride
CID 79846258
5-[2-ethoxyethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 81074609
3-bromo-N-(2-ethoxyethyl)-N-methyl-5-sulfamoylbenzamide
CID 81074001
3,5-dibromo-N-(2-ethoxyethyl)-N-methylbenzamide
CID 103909435
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-sulfamoylbenzamide
CID 81063673
N-ethyl-3-fluoro-N-methyl-5-sulfamoylbenzamide
CID 65375225
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65396840
3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65396992
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
CID 81073813
3-[2-ethoxyethyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 63691803
3-[ethyl(methyl)carbamoyl]-5-(methoxymethyl)benzenesulfonyl chloride
CID 65372783

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride (CID 81074339) is 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride is CCOCCN(C)C(=O)c1cc(F)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride?
The InChIKey is HJALJODDGXJLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-3-19-5-4-15(2)12(16)9-6-10(14)8-11(7-9)20(13,17)18/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride?
3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride has a molecular weight of 323.77 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 81074339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).