2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide

C12H16ClFINO2S — CID 107849069

IUPAC2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCCCI)c1cc(F)ccc1Cl
InChIInChI=1S/C12H16ClFINO2S/c13-11-6-5-10(14)9-12(11)19(17,18)16-8-4-2-1-3-7-15/h5-6,9,16H,1-4,7-8H2
InChIKeyZLEUAFNEPGHLBW-UHFFFAOYSA-N
MW419.69 g/mol
LogP3.75
Rot. Bonds8

About 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide

2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide (PubChem CID 107849069) has the molecular formula C12H16ClFINO2S and a molecular weight of 419.69 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide
PubChem CID107849069
Molecular FormulaC12H16ClFINO2S
Molecular Weight419.69 g/mol
Exact Mass418.96
IUPAC Name2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCCCI)c1cc(F)ccc1Cl
InChIInChI=1S/C12H16ClFINO2S/c13-11-6-5-10(14)9-12(11)19(17,18)16-8-4-2-1-3-7-15/h5-6,9,16H,1-4,7-8H2
InChIKeyZLEUAFNEPGHLBW-UHFFFAOYSA-N
XLogP3.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.69
LogP ≤ 53.75
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 114008764
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
N-(2-aminoethyl)-2-chloro-5-fluorobenzenesulfonamide;hydrochloride
CID 86780565
2-chloro-5-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 115752308
4-fluoro-N-(5-iodopentyl)benzenesulfonamide
CID 107322828
N-(6-aminohexyl)-2,5-difluorobenzenesulfonamide
CID 107844397
2,5-dichloro-N-(6-chlorohexyl)benzenesulfonamide
CID 107849099
2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640
N-(2-bromoprop-2-enyl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400004
2-chloro-5-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 115752213
4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052
3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide
CID 107848959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide (CID 107849069) is 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide is O=S(=O)(NCCCCCCI)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide?
The InChIKey is ZLEUAFNEPGHLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFINO2S/c13-11-6-5-10(14)9-12(11)19(17,18)16-8-4-2-1-3-7-15/h5-6,9,16H,1-4,7-8H2.
What are the key properties of 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide?
2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide has a molecular weight of 419.69 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(6-iodohexyl)benzenesulfonamide is sourced from PubChem (CID 107849069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).