N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide

C13H19ClFNO2S — CID 114008823

IUPACN-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCCCCCCl
InChIInChI=1S/C13H19ClFNO2S/c1-11-10-12(15)6-7-13(11)19(17,18)16-9-5-3-2-4-8-14/h6-7,10,16H,2-5,8-9H2,1H3
InChIKeyODIDAKJRLHSWKL-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.21
Rot. Bonds8

About N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide

N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 114008823) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID114008823
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC NameN-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCCCCCCl
InChIInChI=1S/C13H19ClFNO2S/c1-11-10-12(15)6-7-13(11)19(17,18)16-9-5-3-2-4-8-14/h6-7,10,16H,2-5,8-9H2,1H3
InChIKeyODIDAKJRLHSWKL-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
N-(6-chlorohexyl)-2-methylbenzenesulfonamide
CID 107849171
N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
N-(3-azidopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 61343636
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 55102606
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113102997
4-fluoro-2-methyl-N-[3-(3-methylphenyl)propyl]benzenesulfonamide
CID 84505251
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
4-fluoro-2-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609122
4-fluoro-2-methyl-N-[3-(N-methylanilino)propyl]benzenesulfonamide
CID 46534961

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide (CID 114008823) is N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCCCCCCl.
What is the InChIKey of N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is ODIDAKJRLHSWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-11-10-12(15)6-7-13(11)19(17,18)16-9-5-3-2-4-8-14/h6-7,10,16H,2-5,8-9H2,1H3.
What are the key properties of N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide?
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 307.82 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 114008823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).