(2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide

C12H24F3N3O3S — CID 94179555

IUPAC(2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide
SMILESC[C@H]1CN(S(=O)(=O)NCCCN(C)CC(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C12H24F3N3O3S/c1-10-7-18(8-11(2)21-10)22(19,20)16-5-4-6-17(3)9-12(13,14)15/h10-11,16H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyPAHWADVLAICVMR-QWRGUYRKSA-N
MW347.40 g/mol
LogP0.81
Rot. Bonds7

About (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide

(2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide (PubChem CID 94179555) has the molecular formula C12H24F3N3O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide
PubChem CID94179555
Molecular FormulaC12H24F3N3O3S
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name(2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide
SMILESC[C@H]1CN(S(=O)(=O)NCCCN(C)CC(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C12H24F3N3O3S/c1-10-7-18(8-11(2)21-10)22(19,20)16-5-4-6-17(3)9-12(13,14)15/h10-11,16H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyPAHWADVLAICVMR-QWRGUYRKSA-N
XLogP0.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide?
The IUPAC name of (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide (CID 94179555) is (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide?
The canonical SMILES for (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide is C[C@H]1CN(S(=O)(=O)NCCCN(C)CC(F)(F)F)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide?
The InChIKey is PAHWADVLAICVMR-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H24F3N3O3S/c1-10-7-18(8-11(2)21-10)22(19,20)16-5-4-6-17(3)9-12(13,14)15/h10-11,16H,4-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide?
(2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide has a molecular weight of 347.40 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]morpholine-4-sulfonamide is sourced from PubChem (CID 94179555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).