4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide

C13H18Cl2FNO2S — CID 81458133

IUPAC4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H18Cl2FNO2S/c1-4-5-9(2)17(3)20(18,19)11-6-10(8-14)13(15)12(16)7-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyGKYJYSAOKGUGIG-UHFFFAOYSA-N
MW342.26 g/mol
LogP4.03
Rot. Bonds6

About 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide

4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 81458133) has the molecular formula C13H18Cl2FNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID81458133
Molecular FormulaC13H18Cl2FNO2S
Molecular Weight342.26 g/mol
Exact Mass341.04
IUPAC Name4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H18Cl2FNO2S/c1-4-5-9(2)17(3)20(18,19)11-6-10(8-14)13(15)12(16)7-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyGKYJYSAOKGUGIG-UHFFFAOYSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide (CID 81458133) is 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is GKYJYSAOKGUGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNO2S/c1-4-5-9(2)17(3)20(18,19)11-6-10(8-14)13(15)12(16)7-11/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 342.26 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 81458133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).