(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C17H20F3N5O4S — CID 167221953

IUPAC(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILES[H]N=S(=O)(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C17H20F3N5O4S/c18-17(19,20)13-7-22-8-14(25-13)24-11-9-29-12(16(27)15(11)26)6-23-30(21,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,26-27H,6,9H2,(H,24,25)(H2,21,23,28)/t11-,12+,15+,16-,30?/m0/s1
InChIKeyVPUOWWAXFLUUDI-PIGMAQCZSA-N
MW447.44 g/mol
LogP1.01
Rot. Bonds6

About (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221953) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221953
Molecular FormulaC17H20F3N5O4S
Molecular Weight447.44 g/mol
Exact Mass447.12
IUPAC Name(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILES[H]N=S(=O)(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C17H20F3N5O4S/c18-17(19,20)13-7-22-8-14(25-13)24-11-9-29-12(16(27)15(11)26)6-23-30(21,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,26-27H,6,9H2,(H,24,25)(H2,21,23,28)/t11-,12+,15+,16-,30?/m0/s1
InChIKeyVPUOWWAXFLUUDI-PIGMAQCZSA-N
XLogP1.01
TPSA140.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221953) is (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is [H]N=S(=O)(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is VPUOWWAXFLUUDI-PIGMAQCZSA-N. The full InChI is InChI=1S/C17H20F3N5O4S/c18-17(19,20)13-7-22-8-14(25-13)24-11-9-29-12(16(27)15(11)26)6-23-30(21,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,26-27H,6,9H2,(H,24,25)(H2,21,23,28)/t11-,12+,15+,16-,30?/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 447.44 g/mol, XLogP of 1.01, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).