5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide

C11H9F8NO2S — CID 3682827

IUPAC5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F8NO2S/c1-6-2-3-7(12)4-8(6)23(21,22)20-5-9(13,14)10(15,16)11(17,18)19/h2-4,20H,5H2,1H3
InChIKeySAYNFUSGRJKVCN-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.25
Rot. Bonds5

About 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide

5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide (PubChem CID 3682827) has the molecular formula C11H9F8NO2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide
PubChem CID3682827
Molecular FormulaC11H9F8NO2S
Molecular Weight371.25 g/mol
Exact Mass371.02
IUPAC Name5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F8NO2S/c1-6-2-3-7(12)4-8(6)23(21,22)20-5-9(13,14)10(15,16)11(17,18)19/h2-4,20H,5H2,1H3
InChIKeySAYNFUSGRJKVCN-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
CID 106256050
N-(5-amino-2,2-dimethylpentyl)-5-fluoro-2-methylbenzenesulfonamide
CID 106141876
N-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82714803
5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628679
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61124375
N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide
CID 113271162
N-(1-bromopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114294312
5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 113255940
N-[2-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 3865899
5-fluoro-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 47309539

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide (CID 3682827) is 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide?
The InChIKey is SAYNFUSGRJKVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F8NO2S/c1-6-2-3-7(12)4-8(6)23(21,22)20-5-9(13,14)10(15,16)11(17,18)19/h2-4,20H,5H2,1H3.
What are the key properties of 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide?
5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide has a molecular weight of 371.25 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 3682827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).