4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

C16H11F4NO2S — CID 33331877

IUPAC4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C16H11F4NO2S/c17-14-6-8-15(9-7-14)24(22,23)21-10-2-4-12-3-1-5-13(11-12)16(18,19)20/h1,3,5-9,11,21H,10H2
InChIKeyWLLKZQNIBWRCJY-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.17
Rot. Bonds3

About 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 33331877) has the molecular formula C16H11F4NO2S and a molecular weight of 357.33 g/mol. Its IUPAC name is 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID33331877
Molecular FormulaC16H11F4NO2S
Molecular Weight357.33 g/mol
Exact Mass357.04
IUPAC Name4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C16H11F4NO2S/c17-14-6-8-15(9-7-14)24(22,23)21-10-2-4-12-3-1-5-13(11-12)16(18,19)20/h1,3,5-9,11,21H,10H2
InChIKeyWLLKZQNIBWRCJY-UHFFFAOYSA-N
XLogP3.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 33331877) is 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is O=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is WLLKZQNIBWRCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO2S/c17-14-6-8-15(9-7-14)24(22,23)21-10-2-4-12-3-1-5-13(11-12)16(18,19)20/h1,3,5-9,11,21H,10H2.
What are the key properties of 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 357.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 33331877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).