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

C17H19F3N4O5S — CID 171556802

IUPACN-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1OCC(Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C17H19F3N4O5S/c18-17(19,20)13-7-21-8-14(24-13)23-11-9-29-12(16(26)15(11)25)6-22-30(27,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,22,25-26H,6,9H2,(H,23,24)/t11?,12-,15-,16+/m1/s1
InChIKeyXMRLBKFOQZDRGD-ARQBPDDDSA-N
MW448.42 g/mol
LogP0.38
Rot. Bonds6

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

N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide (PubChem CID 171556802) has the molecular formula C17H19F3N4O5S and a molecular weight of 448.42 g/mol. Its IUPAC name is N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
PubChem CID171556802
Molecular FormulaC17H19F3N4O5S
Molecular Weight448.42 g/mol
Exact Mass448.10
IUPAC NameN-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1OCC(Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C17H19F3N4O5S/c18-17(19,20)13-7-21-8-14(24-13)23-11-9-29-12(16(26)15(11)25)6-22-30(27,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,22,25-26H,6,9H2,(H,23,24)/t11?,12-,15-,16+/m1/s1
InChIKeyXMRLBKFOQZDRGD-ARQBPDDDSA-N
XLogP0.38
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552
(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221953
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
CID 167221956
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
CID 167221960
(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222151
[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 170982712
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556893
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]benzenesulfonamide
CID 171557169
1-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine
CID 171557402
2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540824
(2S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540825
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 176953218

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide (CID 171556802) is N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1OCC(Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is XMRLBKFOQZDRGD-ARQBPDDDSA-N. The full InChI is InChI=1S/C17H19F3N4O5S/c18-17(19,20)13-7-21-8-14(24-13)23-11-9-29-12(16(26)15(11)25)6-22-30(27,28)10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,22,25-26H,6,9H2,(H,23,24)/t11?,12-,15-,16+/m1/s1.
What are the key properties of N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide has a molecular weight of 448.42 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 171556802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).