[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate

C18H20F3N3O6S — CID 170982712

IUPAC[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H20F3N3O6S/c1-10-2-4-11(5-3-10)31(27,28)30-9-13-17(26)16(25)12(8-29-13)23-15-7-22-6-14(24-15)18(19,20)21/h2-7,12-13,16-17,25-26H,8-9H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyPHJHAZMVKBHROP-IXKJSCDLSA-N
MW463.43 g/mol
LogP1.11
Rot. Bonds6

About [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 170982712) has the molecular formula C18H20F3N3O6S and a molecular weight of 463.43 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID170982712
Molecular FormulaC18H20F3N3O6S
Molecular Weight463.43 g/mol
Exact Mass463.10
IUPAC Name[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H20F3N3O6S/c1-10-2-4-11(5-3-10)31(27,28)30-9-13-17(26)16(25)12(8-29-13)23-15-7-22-6-14(24-15)18(19,20)21/h2-7,12-13,16-17,25-26H,8-9H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyPHJHAZMVKBHROP-IXKJSCDLSA-N
XLogP1.11
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 170982712) is [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is PHJHAZMVKBHROP-IXKJSCDLSA-N. The full InChI is InChI=1S/C18H20F3N3O6S/c1-10-2-4-11(5-3-10)31(27,28)30-9-13-17(26)16(25)12(8-29-13)23-15-7-22-6-14(24-15)18(19,20)21/h2-7,12-13,16-17,25-26H,8-9H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 463.43 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 170982712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).