4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide

C13H18Cl2FNO2S — CID 81457118

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

About 4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide

4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide (PubChem CID 81457118) 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-propan-2-yl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide
PubChem CID81457118
Molecular FormulaC13H18Cl2FNO2S
Molecular Weight342.26 g/mol
Exact Mass341.04
IUPAC Name4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide
SMILESCCCN(C(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H18Cl2FNO2S/c1-4-5-17(9(2)3)20(18,19)11-6-10(8-14)13(15)12(16)7-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyJJEJBTWMRNXWFJ-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'}

Analyze 4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide (CID 81457118) is 4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide is CCCN(C(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide?
The InChIKey is JJEJBTWMRNXWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNO2S/c1-4-5-17(9(2)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-propan-2-yl-N-propylbenzenesulfonamide?
4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide 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-propan-2-yl-N-propylbenzenesulfonamide is sourced from PubChem (CID 81457118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).