4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide

C13H18Cl2FNO3S — CID 81450839

IUPAC4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide
SMILESCCOCCN(CC)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H18Cl2FNO3S/c1-3-17(5-6-20-4-2)21(18,19)11-7-10(9-14)13(15)12(16)8-11/h7-8H,3-6,9H2,1-2H3
InChIKeyNXLWJTQGZCFANW-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.27
Rot. Bonds8

About 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide

4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide (PubChem CID 81450839) has the molecular formula C13H18Cl2FNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide
PubChem CID81450839
Molecular FormulaC13H18Cl2FNO3S
Molecular Weight358.26 g/mol
Exact Mass357.04
IUPAC Name4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide
SMILESCCOCCN(CC)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H18Cl2FNO3S/c1-3-17(5-6-20-4-2)21(18,19)11-7-10(9-14)13(15)12(16)8-11/h7-8H,3-6,9H2,1-2H3
InChIKeyNXLWJTQGZCFANW-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyethyl)-N-ethyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81427215
4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 81457118
4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944052
N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82847137
5-amino-2-chloro-N-(2-ethoxyethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63695748
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 81458133
3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81458595
4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide
CID 81458331
2-amino-5-chloro-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63695936
4-amino-2-chloro-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63696287
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
CID 107090087
4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 81458333

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide?
The IUPAC name of 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide (CID 81450839) is 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide is CCOCCN(CC)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide?
The InChIKey is NXLWJTQGZCFANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNO3S/c1-3-17(5-6-20-4-2)21(18,19)11-7-10(9-14)13(15)12(16)8-11/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide?
4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide has a molecular weight of 358.26 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide is sourced from PubChem (CID 81450839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).