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

C13H16BrClFNO2S — CID 105400686

IUPACN-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CBr)CCCCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16BrClFNO2S/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
InChIKeyVFVWSGNGILZTRJ-UHFFFAOYSA-N
MW384.70 g/mol
LogP3.86
Rot. Bonds4

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

N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide (PubChem CID 105400686) has the molecular formula C13H16BrClFNO2S and a molecular weight of 384.70 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
PubChem CID105400686
Molecular FormulaC13H16BrClFNO2S
Molecular Weight384.70 g/mol
Exact Mass382.98
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CBr)CCCCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16BrClFNO2S/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
InChIKeyVFVWSGNGILZTRJ-UHFFFAOYSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.70
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide (CID 105400686) is N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide is O=S(=O)(NC1(CBr)CCCCC1)c1cc(F)ccc1Cl.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The InChIKey is VFVWSGNGILZTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO2S/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 N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide has a molecular weight of 384.70 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-2-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 105400686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).