4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide

C12H14F3NO3S — CID 83058367

IUPAC4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide
SMILESO=C(CNS(=O)(=O)CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)7-4-8-20(18,19)16-9-11(17)10-5-2-1-3-6-10/h1-3,5-6,16H,4,7-9H2
InChIKeyVCITUKCRPLZCAI-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.13
Rot. Bonds7

About 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide

4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide (PubChem CID 83058367) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide
PubChem CID83058367
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide
SMILESO=C(CNS(=O)(=O)CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)7-4-8-20(18,19)16-9-11(17)10-5-2-1-3-6-10/h1-3,5-6,16H,4,7-9H2
InChIKeyVCITUKCRPLZCAI-UHFFFAOYSA-N
XLogP2.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide (CID 83058367) is 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide is O=C(CNS(=O)(=O)CCCC(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide?
The InChIKey is VCITUKCRPLZCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)7-4-8-20(18,19)16-9-11(17)10-5-2-1-3-6-10/h1-3,5-6,16H,4,7-9H2.
What are the key properties of 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide?
4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide has a molecular weight of 309.31 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-phenacylbutane-1-sulfonamide is sourced from PubChem (CID 83058367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).