(2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide

C12H23F3N2O2S — CID 99827332

IUPAC(2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide
SMILESC[C@@H]1CCCN(C[C@@H](C)NS(=O)(=O)[C@@H](C)C(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O2S/c1-9-5-4-6-17(7-9)8-10(2)16-20(18,19)11(3)12(13,14)15/h9-11,16H,4-8H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyPOXJWNIKICOQQG-MXWKQRLJSA-N
MW316.39 g/mol
LogP1.98
Rot. Bonds5

About (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide

(2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide (PubChem CID 99827332) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide
PubChem CID99827332
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC Name(2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide
SMILESC[C@@H]1CCCN(C[C@@H](C)NS(=O)(=O)[C@@H](C)C(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O2S/c1-9-5-4-6-17(7-9)8-10(2)16-20(18,19)11(3)12(13,14)15/h9-11,16H,4-8H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyPOXJWNIKICOQQG-MXWKQRLJSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide?
The IUPAC name of (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide (CID 99827332) is (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide.
What is the SMILES notation for (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide?
The canonical SMILES for (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide is C[C@@H]1CCCN(C[C@@H](C)NS(=O)(=O)[C@@H](C)C(F)(F)F)C1.
What is the InChIKey of (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide?
The InChIKey is POXJWNIKICOQQG-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-9-5-4-6-17(7-9)8-10(2)16-20(18,19)11(3)12(13,14)15/h9-11,16H,4-8H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide?
(2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide has a molecular weight of 316.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 99827332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).