2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide

C13H18F3NO3S — CID 135282558

IUPAC2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
SMILESCC(CF)CC(CO)(c1ccccc1S(N)(=O)=O)C(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(7-14)6-13(8-18,12(15)16)10-4-2-3-5-11(10)21(17,19)20/h2-5,9,12,18H,6-8H2,1H3,(H2,17,19,20)
InChIKeyMBGVCXRHLQYMCN-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.82
Rot. Bonds7

About 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide

2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide (PubChem CID 135282558) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
PubChem CID135282558
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
SMILESCC(CF)CC(CO)(c1ccccc1S(N)(=O)=O)C(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(7-14)6-13(8-18,12(15)16)10-4-2-3-5-11(10)21(17,19)20/h2-5,9,12,18H,6-8H2,1H3,(H2,17,19,20)
InChIKeyMBGVCXRHLQYMCN-UHFFFAOYSA-N
XLogP1.82
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide (CID 135282558) is 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide is CC(CF)CC(CO)(c1ccccc1S(N)(=O)=O)C(F)F.
What is the InChIKey of 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is MBGVCXRHLQYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(7-14)6-13(8-18,12(15)16)10-4-2-3-5-11(10)21(17,19)20/h2-5,9,12,18H,6-8H2,1H3,(H2,17,19,20).
What are the key properties of 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide?
2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,5-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 135282558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).