1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide

C13H18F3NO3S — CID 127264867

IUPAC1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)Cc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(2)11(12(18)13(14,15)16)17-21(19,20)8-10-6-4-3-5-7-10/h3-7,9,11-12,17-18H,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyOVZQJTBEUWCNHW-RYUDHWBXSA-N
MW325.35 g/mol
LogP2.05
Rot. Bonds6

About 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide

1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide (PubChem CID 127264867) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide
PubChem CID127264867
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)Cc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(2)11(12(18)13(14,15)16)17-21(19,20)8-10-6-4-3-5-7-10/h3-7,9,11-12,17-18H,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyOVZQJTBEUWCNHW-RYUDHWBXSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide?
The IUPAC name of 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide (CID 127264867) is 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide.
What is the SMILES notation for 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide?
The canonical SMILES for 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide is CC(C)[C@H](NS(=O)(=O)Cc1ccccc1)[C@H](O)C(F)(F)F.
What is the InChIKey of 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide?
The InChIKey is OVZQJTBEUWCNHW-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(2)11(12(18)13(14,15)16)17-21(19,20)8-10-6-4-3-5-7-10/h3-7,9,11-12,17-18H,8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide?
1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]methanesulfonamide is sourced from PubChem (CID 127264867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).