4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide

C14H17F6NO3S — CID 24765549

IUPAC4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H17F6NO3S/c1-2-3-9-4-6-10(7-5-9)25(23,24)21-11(8-22)12(13(15,16)17)14(18,19)20/h4-7,11-12,21-22H,2-3,8H2,1H3
InChIKeyPVKHGLHBHZBDEO-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.02
Rot. Bonds7

About 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide

4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (PubChem CID 24765549) has the molecular formula C14H17F6NO3S and a molecular weight of 393.35 g/mol. Its IUPAC name is 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
PubChem CID24765549
Molecular FormulaC14H17F6NO3S
Molecular Weight393.35 g/mol
Exact Mass393.08
IUPAC Name4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H17F6NO3S/c1-2-3-9-4-6-10(7-5-9)25(23,24)21-11(8-22)12(13(15,16)17)14(18,19)20/h4-7,11-12,21-22H,2-3,8H2,1H3
InChIKeyPVKHGLHBHZBDEO-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (CID 24765549) is 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is CCCc1ccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is PVKHGLHBHZBDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6NO3S/c1-2-3-9-4-6-10(7-5-9)25(23,24)21-11(8-22)12(13(15,16)17)14(18,19)20/h4-7,11-12,21-22H,2-3,8H2,1H3.
What are the key properties of 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 393.35 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24765549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).