3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide

C12H16F2INO2S — CID 107848959

IUPAC3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCCCI)c1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2INO2S/c13-11-6-5-10(9-12(11)14)19(17,18)16-8-4-2-1-3-7-15/h5-6,9,16H,1-4,7-8H2
InChIKeyUMKGJZYJJPPNRR-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.24
Rot. Bonds8

About 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide

3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide (PubChem CID 107848959) has the molecular formula C12H16F2INO2S and a molecular weight of 403.23 g/mol. Its IUPAC name is 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide
PubChem CID107848959
Molecular FormulaC12H16F2INO2S
Molecular Weight403.23 g/mol
Exact Mass402.99
IUPAC Name3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCCCI)c1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2INO2S/c13-11-6-5-10(9-12(11)14)19(17,18)16-8-4-2-1-3-7-15/h5-6,9,16H,1-4,7-8H2
InChIKeyUMKGJZYJJPPNRR-UHFFFAOYSA-N
XLogP3.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.24
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

4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052
4-fluoro-N-(5-iodopentyl)benzenesulfonamide
CID 107322828
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956
3-chloro-N-(5-iodopentyl)benzenesulfonamide
CID 107322870
3,4-difluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 4509651
N-[3-(diethylamino)propyl]-3,4-difluorobenzenesulfonamide
CID 6735582
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide
CID 62664046
N-(4-iodobutyl)benzenesulfonamide
CID 106846581
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide;hydrochloride
CID 119973477
N-(2-ethylsulfanylethyl)-3,4-difluorobenzenesulfonamide
CID 5100609

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide (CID 107848959) is 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide is O=S(=O)(NCCCCCCI)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide?
The InChIKey is UMKGJZYJJPPNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2INO2S/c13-11-6-5-10(9-12(11)14)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 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide?
3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide has a molecular weight of 403.23 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide is sourced from PubChem (CID 107848959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).