N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide

C12H17F3N2O3S — CID 97349780

IUPACN-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESCC[C@@H](C)[C@H](O)CNS(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H17F3N2O3S/c1-3-8(2)10(18)7-17-21(19,20)9-4-5-11(16-6-9)12(13,14)15/h4-6,8,10,17-18H,3,7H2,1-2H3/t8-,10-/m1/s1
InChIKeyBWYOOKXQVRTMRE-PSASIEDQSA-N
MW326.34 g/mol
LogP1.79
Rot. Bonds6

About N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide

N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (PubChem CID 97349780) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
PubChem CID97349780
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC NameN-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESCC[C@@H](C)[C@H](O)CNS(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H17F3N2O3S/c1-3-8(2)10(18)7-17-21(19,20)9-4-5-11(16-6-9)12(13,14)15/h4-6,8,10,17-18H,3,7H2,1-2H3/t8-,10-/m1/s1
InChIKeyBWYOOKXQVRTMRE-PSASIEDQSA-N
XLogP1.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The IUPAC name of N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (CID 97349780) is N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is CC[C@@H](C)[C@H](O)CNS(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The InChIKey is BWYOOKXQVRTMRE-PSASIEDQSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-3-8(2)10(18)7-17-21(19,20)9-4-5-11(16-6-9)12(13,14)15/h4-6,8,10,17-18H,3,7H2,1-2H3/t8-,10-/m1/s1.
What are the key properties of N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-hydroxy-3-methylpentyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 97349780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).