N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide

C12H17ClFNO2S — CID 65032581

IUPACN-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H17ClFNO2S/c1-3-12(4-2,9-13)15-18(16,17)11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3
InChIKeySJAAHHYWWJYANY-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.90
Rot. Bonds6

About N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide

N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 65032581) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID65032581
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H17ClFNO2S/c1-3-12(4-2,9-13)15-18(16,17)11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3
InChIKeySJAAHHYWWJYANY-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.90
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-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide (CID 65032581) is N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide is CCC(CC)(CCl)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is SJAAHHYWWJYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-3-12(4-2,9-13)15-18(16,17)11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3.
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide?
N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 293.79 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 65032581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).