4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide

C13H18BrClFNO2S — CID 106118308

IUPAC4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide
SMILESCCCC(CCCl)CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrClFNO2S/c1-2-3-10(6-7-15)9-17-20(18,19)13-5-4-11(14)8-12(13)16/h4-5,8,10,17H,2-3,6-7,9H2,1H3
InChIKeyRPCCJIPMLFLZOK-UHFFFAOYSA-N
MW386.71 g/mol
LogP3.91
Rot. Bonds8

About 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide

4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide (PubChem CID 106118308) has the molecular formula C13H18BrClFNO2S and a molecular weight of 386.71 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide
PubChem CID106118308
Molecular FormulaC13H18BrClFNO2S
Molecular Weight386.71 g/mol
Exact Mass384.99
IUPAC Name4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide
SMILESCCCC(CCCl)CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrClFNO2S/c1-2-3-10(6-7-15)9-17-20(18,19)13-5-4-11(14)8-12(13)16/h4-5,8,10,17H,2-3,6-7,9H2,1H3
InChIKeyRPCCJIPMLFLZOK-UHFFFAOYSA-N
XLogP3.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 53.91
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 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide (CID 106118308) is 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide is CCCC(CCCl)CNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide?
The InChIKey is RPCCJIPMLFLZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFNO2S/c1-2-3-10(6-7-15)9-17-20(18,19)13-5-4-11(14)8-12(13)16/h4-5,8,10,17H,2-3,6-7,9H2,1H3.
What are the key properties of 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide?
4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide has a molecular weight of 386.71 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106118308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).