2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide

C17H16F5NO3S — CID 86893223

IUPAC2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)c(F)c1
InChIInChI=1S/C17H16F5NO3S/c1-11-5-6-15(14(18)7-11)27(24,25)23-13-4-2-3-12(8-13)9-26-10-17(21,22)16(19)20/h2-8,16,23H,9-10H2,1H3
InChIKeyFTAQNASMWAHECY-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.35
Rot. Bonds8

About 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide

2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide (PubChem CID 86893223) has the molecular formula C17H16F5NO3S and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide
PubChem CID86893223
Molecular FormulaC17H16F5NO3S
Molecular Weight409.38 g/mol
Exact Mass409.08
IUPAC Name2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)c(F)c1
InChIInChI=1S/C17H16F5NO3S/c1-11-5-6-15(14(18)7-11)27(24,25)23-13-4-2-3-12(8-13)9-26-10-17(21,22)16(19)20/h2-8,16,23H,9-10H2,1H3
InChIKeyFTAQNASMWAHECY-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide (CID 86893223) is 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)c(F)c1.
What is the InChIKey of 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide?
The InChIKey is FTAQNASMWAHECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5NO3S/c1-11-5-6-15(14(18)7-11)27(24,25)23-13-4-2-3-12(8-13)9-26-10-17(21,22)16(19)20/h2-8,16,23H,9-10H2,1H3.
What are the key properties of 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide?
2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide has a molecular weight of 409.38 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 86893223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).