4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide

C18H13F10NO2S — CID 11677675

IUPAC4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccc(F)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H13F10NO2S/c1-10-2-8-13(9-3-10)32(30,31)29-14(11-4-6-12(19)7-5-11)15(20,21)16(22,23)17(24,25)18(26,27)28/h2-9,14,29H,1H3
InChIKeyOQSZKZYIHOOWAP-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.62
Rot. Bonds7

About 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide

4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide (PubChem CID 11677675) has the molecular formula C18H13F10NO2S and a molecular weight of 497.35 g/mol. Its IUPAC name is 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide
PubChem CID11677675
Molecular FormulaC18H13F10NO2S
Molecular Weight497.35 g/mol
Exact Mass497.05
IUPAC Name4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccc(F)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H13F10NO2S/c1-10-2-8-13(9-3-10)32(30,31)29-14(11-4-6-12(19)7-5-11)15(20,21)16(22,23)17(24,25)18(26,27)28/h2-9,14,29H,1H3
InChIKeyOQSZKZYIHOOWAP-UHFFFAOYSA-N
XLogP5.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.62
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

5-fluoro-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyridine-3-sulfonamide
CID 175581103
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzenesulfonamide
CID 129406222
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 40939712
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 134926200
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 23649829
N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide
CID 101486861
4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 102415815
4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide
CID 177474164
N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 125139473
N-[2-(4-fluorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 110440972

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide (CID 11677675) is 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2ccc(F)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide?
The InChIKey is OQSZKZYIHOOWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F10NO2S/c1-10-2-8-13(9-3-10)32(30,31)29-14(11-4-6-12(19)7-5-11)15(20,21)16(22,23)17(24,25)18(26,27)28/h2-9,14,29H,1H3.
What are the key properties of 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide?
4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide has a molecular weight of 497.35 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide is sourced from PubChem (CID 11677675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).