(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C9H12F3N3O3S — CID 134542369

IUPAC(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@](O)([C@H](C)S(N)(=O)=O)C(F)(F)F)nc1
InChIInChI=1S/C9H12F3N3O3S/c1-5-3-14-7(15-4-5)8(16,9(10,11)12)6(2)19(13,17)18/h3-4,6,16H,1-2H3,(H2,13,17,18)/t6-,8-/m0/s1
InChIKeyAWBVWPSTTGCYNE-XPUUQOCRSA-N
MW299.27 g/mol
LogP0.21
Rot. Bonds3

About (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134542369) has the molecular formula C9H12F3N3O3S and a molecular weight of 299.27 g/mol. Its IUPAC name is (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID134542369
Molecular FormulaC9H12F3N3O3S
Molecular Weight299.27 g/mol
Exact Mass299.06
IUPAC Name(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@](O)([C@H](C)S(N)(=O)=O)C(F)(F)F)nc1
InChIInChI=1S/C9H12F3N3O3S/c1-5-3-14-7(15-4-5)8(16,9(10,11)12)6(2)19(13,17)18/h3-4,6,16H,1-2H3,(H2,13,17,18)/t6-,8-/m0/s1
InChIKeyAWBVWPSTTGCYNE-XPUUQOCRSA-N
XLogP0.21
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134541790
(3R)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide
CID 146417032
3-(5-fluoro-2-pyridinyl)-3-hydroxybutane-2-sulfonamide
CID 155408916
1-(5-methylpyrimidin-2-yl)-1-oxopropane-2-sulfonamide
CID 122701146
(1S)-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 156514266
1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 122702046
2-(1,1-difluoroethyl)-5-methylpyrimidine;ethane
CID 145136469
(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxypropane-1-sulfonamide
CID 134541723
ethyl 2-methyl-2-(5-methylpyrimidin-2-yl)propanoate
CID 143018916
2-tert-butyl-5-methylpyrimidine
CID 160929079
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide;(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 158186309
(1S,2R)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122702200

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 134542369) is (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is Cc1cnc([C@@](O)([C@H](C)S(N)(=O)=O)C(F)(F)F)nc1.
What is the InChIKey of (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is AWBVWPSTTGCYNE-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H12F3N3O3S/c1-5-3-14-7(15-4-5)8(16,9(10,11)12)6(2)19(13,17)18/h3-4,6,16H,1-2H3,(H2,13,17,18)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 299.27 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134542369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).