4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide

C15H21F4NO3S — CID 2229858

IUPAC4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCOCC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H21F4NO3S/c1-14(2,3)11-4-6-12(7-5-11)24(21,22)20-8-9-23-10-15(18,19)13(16)17/h4-7,13,20H,8-10H2,1-3H3
InChIKeyBZVQSPMDIGKGIS-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.18
Rot. Bonds8

About 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide

4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide (PubChem CID 2229858) has the molecular formula C15H21F4NO3S and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide
PubChem CID2229858
Molecular FormulaC15H21F4NO3S
Molecular Weight371.40 g/mol
Exact Mass371.12
IUPAC Name4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCOCC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H21F4NO3S/c1-14(2,3)11-4-6-12(7-5-11)24(21,22)20-8-9-23-10-15(18,19)13(16)17/h4-7,13,20H,8-10H2,1-3H3
InChIKeyBZVQSPMDIGKGIS-UHFFFAOYSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide (CID 2229858) is 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCOCC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide?
The InChIKey is BZVQSPMDIGKGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NO3S/c1-14(2,3)11-4-6-12(7-5-11)24(21,22)20-8-9-23-10-15(18,19)13(16)17/h4-7,13,20H,8-10H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide?
4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide has a molecular weight of 371.40 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 2229858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).