2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide

C13H16Cl2FNO2S — CID 105400645

IUPAC2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCCCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16Cl2FNO2S/c14-9-13(6-2-1-3-7-13)17-20(18,19)12-8-10(16)4-5-11(12)15/h4-5,8,17H,1-3,6-7,9H2
InChIKeyCLDIQPDDAHLVCM-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.70
Rot. Bonds4

About 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide

2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide (PubChem CID 105400645) has the molecular formula C13H16Cl2FNO2S and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide
PubChem CID105400645
Molecular FormulaC13H16Cl2FNO2S
Molecular Weight340.25 g/mol
Exact Mass339.03
IUPAC Name2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCCCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16Cl2FNO2S/c14-9-13(6-2-1-3-7-13)17-20(18,19)12-8-10(16)4-5-11(12)15/h4-5,8,17H,1-3,6-7,9H2
InChIKeyCLDIQPDDAHLVCM-UHFFFAOYSA-N
XLogP3.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide 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 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide (CID 105400645) is 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide is O=S(=O)(NC1(CCl)CCCCC1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide?
The InChIKey is CLDIQPDDAHLVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2S/c14-9-13(6-2-1-3-7-13)17-20(18,19)12-8-10(16)4-5-11(12)15/h4-5,8,17H,1-3,6-7,9H2.
What are the key properties of 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide?
2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide has a molecular weight of 340.25 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 105400645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).